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Penicillin G Procaine
CAS: 54-35-3 | C29H38N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54-35-3
Molecular Formula:
C29H38N4O6S
Molecular Weight:
570.7120000000003 g/mol
Names and Synonyms:
Penicillin G Procaine
Masticillin
Geepenil
Ethacilin
Penovet
Carepen
Avloprocil
Pentaquacaine G
Pen 50
Megapen
Mammacillin
Lenticillin
Ilcocillin P
Wycillin
Sharcillin
Prostabillin
Pro-Pen
Procanodia
Dorsallin AR
Premocillin
Pen-Fifty
Penaquacaine G
Novocaine penicillin
Neoproc
Mylipen
Millicillin
Ledercillin
Kabipenin
Flo-Cillin Aqueous
Duracillin
Distaquaine
Despacilina
Crysticillin
Cilicaine
Abbocillin DC
Aquacilina
Aquasuspen
Aquacillin
Ampin-penicillin
Afsillin
Benzylpenicillin procaine
Benzylpenicillin procaine salt
Procaine benzylpenicillin salt
Procaine benzylpenicillin
Duphapen
Depocillin
Retardillin
Vetspen
Vitablend
Hostacillin
Penzal N 300
Procaine penicillin G
Procaine benzylpenicillinate
Micro-Pen
Nopcaine
Benzylpenicillin novocaine salt
Jenacillin O
Hydracillin
Penicillin G procaine
Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]
Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono[[2S-(2α,5α,6β)]-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1)
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 2-(diethylamino)ethyl 4-aminobenzoate (1:1)
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, compd. with 2-(diethylamino)ethyl p-aminobenzoate (1:1)
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 2-(diethylamino)ethyl 4-aminobenzoate (1:1)
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1
InChI:
InChI=1S/C16H18N2O4S.C13H20N2O2/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;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 570.71 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OCCN(CC)CC)C1=CC=C(N)C=C1.O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C16H18N2O4S.C13H20N2O2/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;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3/t11-,12+,14-;/m1./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=WHRVRSCEWKLAHX-LQDWTQKMSA-N None | Legacy Database |
| cas-melting-point | 129-130 °C None | Legacy Database |
| cas-name | Penicillin G procaine None | Legacy Database |
| LogP | 3.4685000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 570.7120000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 570.251205936 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 40 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 10 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 145.76000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 156.65049999999977 | RDKit |
