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Neolin
CAS: 1538-09-6 | C32H38N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1538-09-6
Molecular Formula:
C32H38N4O4S
Molecular Weight:
574.7470000000003 g/mol
Names and Synonyms:
Neolin
Synonym
Penadur
Synonym
Benzathine Penicillin
Synonym
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]- (2S,5R,6R)-, compd. with N1,N2-bis(phenylmethyl)-1,2-ethanediamine (2:1)
Synonym
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, compd. with N,N′-dibenzylethylenediamine (2:1)
Synonym
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2α,5α,6β)]-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
Synonym
Penicillin G, N,N′-dibenzylethylenediamine salt
Synonym
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
Synonym
Ethylenediamine, N,N′-dibenzyl-, bis[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]
Synonym
1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, bis[[2S-(2α,5α,6β)]-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]
Synonym
1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, bis[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]
Synonym
Benzathine benzylpenicillin
Synonym
Benzathine penicillin G
Synonym
Benzethacil
Synonym
Benzylpenicillin dibenzylethylenediamine salt
Synonym
Bicillin
Synonym
Cepacilina
Synonym
Cillenta
Synonym
Debecillin
Synonym
Debecylina
Synonym
Diamine penicillin
Synonym
Dibencil
Synonym
Dibencillin
Synonym
N,N′-Dibenzylethylenediamine bis[benzyl penicillin]
Synonym
N,N′-Dibenzylethylenediamine salt of benzylpenicillin
Synonym
Duropenin
Synonym
Ethylenediamine, N,N′-dibenzyl-, compd. with penicillin G (1:2)
Synonym
Extenicilline
Synonym
Longacilina
Synonym
Longicil
Synonym
Pendepon
Synonym
Pen-Di-Ben
Synonym
Penditan
Synonym
Penduran
Synonym
Penicillin G, compd. with N,N′-dibenzylethylenediamine (2:1)
Synonym
Penidural
Synonym
Penidure
Synonym
Permapen
Synonym
Tardocillin
Synonym
Benzacillin
Synonym
Moldamin
Synonym
Dibenzylethylenediamine dipenicillin G
Synonym
Beacillin
Synonym
Megacillin suspension
Synonym
Lentopenil
Synonym
Vicin
Synonym
Extencilline
Synonym
Benzathine penicillin
Synonym
Bica-penicillin
Synonym
Benzylpenicillin benzathine
Synonym
Benzapen
Synonym
Bicillin I
Synonym
Bicillin 1
Synonym
Strepdipen-Suspension
Synonym
Benzylpenicillin N,N′-dibenzylethylenediamine salt
Synonym
Bicillin L-A
Synonym
Benepen
Synonym
Penicom 12
Synonym
Bicillin G
Synonym
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
InChI:
InChI=1S/C16H18N2O4S.C16H20N2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t11-,12+,14-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 574.7470000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 574.2613766960001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 41 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 11 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 114.26 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.267100000000003 | RDKit |
| molecular_mass | 574.75 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C.C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C16H18N2O4S.C16H20N2/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t11-,12+,14-;/m1./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=JTFXYBGKLCCFSP-LQDWTQKMSA-N None | Legacy Database |
| cas-melting-point | 123-124 °C None | Legacy Database |
| cas-name | Benzathine penicillin None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 164.02299999999966 | RDKit |