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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
Penadur
Benzathine Penicillin
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)
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)
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)
Penicillin G, N,N′-dibenzylethylenediamine salt
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)
Ethylenediamine, N,N′-dibenzyl-, bis[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]
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]
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]
Benzathine benzylpenicillin
Benzathine penicillin G
Benzethacil
Benzylpenicillin dibenzylethylenediamine salt
Bicillin
Cepacilina
Cillenta
Debecillin
Debecylina
Diamine penicillin
Dibencil
Dibencillin
N,N′-Dibenzylethylenediamine bis[benzyl penicillin]
N,N′-Dibenzylethylenediamine salt of benzylpenicillin
Duropenin
Ethylenediamine, N,N′-dibenzyl-, compd. with penicillin G (1:2)
Extenicilline
Longacilina
Longicil
Pendepon
Pen-Di-Ben
Penditan
Penduran
Penicillin G, compd. with N,N′-dibenzylethylenediamine (2:1)
Penidural
Penidure
Permapen
Tardocillin
Benzacillin
Moldamin
Dibenzylethylenediamine dipenicillin G
Beacillin
Megacillin suspension
Lentopenil
Vicin
Extencilline
Benzathine penicillin
Bica-penicillin
Benzylpenicillin benzathine
Benzapen
Bicillin I
Bicillin 1
Strepdipen-Suspension
Benzylpenicillin N,N′-dibenzylethylenediamine salt
Bicillin L-A
Benepen
Penicom 12
Bicillin G

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.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
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
LogP 4.267100000000003 RDKit

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

Molar

Property Value Source
Molar Refractivity 164.02299999999966 RDKit

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