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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
Common Name
Masticillin
Synonym
Geepenil
Synonym
Ethacilin
Synonym
Penovet
Synonym
Carepen
Synonym
Avloprocil
Synonym
Pentaquacaine G
Synonym
Pen 50
Synonym
Megapen
Synonym
Mammacillin
Synonym
Lenticillin
Synonym
Ilcocillin P
Synonym
Wycillin
Synonym
Sharcillin
Synonym
Prostabillin
Synonym
Pro-Pen
Synonym
Procanodia
Synonym
Dorsallin AR
Synonym
Premocillin
Synonym
Pen-Fifty
Synonym
Penaquacaine G
Synonym
Novocaine penicillin
Synonym
Neoproc
Synonym
Mylipen
Synonym
Millicillin
Synonym
Ledercillin
Synonym
Kabipenin
Synonym
Flo-Cillin Aqueous
Synonym
Duracillin
Synonym
Distaquaine
Synonym
Despacilina
Synonym
Crysticillin
Synonym
Cilicaine
Synonym
Abbocillin DC
Synonym
Aquacilina
Synonym
Aquasuspen
Synonym
Aquacillin
Synonym
Ampin-penicillin
Synonym
Afsillin
Synonym
Benzylpenicillin procaine
Synonym
Benzylpenicillin procaine salt
Synonym
Procaine benzylpenicillin salt
Synonym
Procaine benzylpenicillin
Synonym
Duphapen
Synonym
Depocillin
Synonym
Retardillin
Synonym
Vetspen
Synonym
Vitablend
Synonym
Hostacillin
Synonym
Penzal N 300
Synonym
Procaine penicillin G
Synonym
Procaine benzylpenicillinate
Synonym
Micro-Pen
Synonym
Nopcaine
Synonym
Benzylpenicillin novocaine salt
Synonym
Jenacillin O
Synonym
Hydracillin
Synonym
Penicillin G procaine
Synonym
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]
Synonym
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]
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 2-(diethylamino)ethyl 4-aminobenzoate (1:1)
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 2-(diethylamino)ethyl 4-aminobenzoate (1:1)
Synonym
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)
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 2-(diethylamino)ethyl 4-aminobenzoate (1:1)
Synonym
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 |