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Molecule

Penicillin G Procaine

CAS: 54-35-3 · C29H38N4O6S

2D Structure

3D Structure

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Basic Information

CAS Registry Number
54-35-3
Molecular Formula
C29H38N4O6S
Molecular Mass
570.71 g/mol

Identifiers

CAS Registry Number

54-35-3

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 Key

WHRVRSCEWKLAHX-LQDWTQKMSA-N

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

Names and Synonyms

  • Penicillin G Procaine Common Name
  • 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
  • 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-[(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-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1) 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
  • 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
  • Penicillin G procaine Synonym
  • Hydracillin Synonym
  • Jenacillin O Synonym
  • Benzylpenicillin novocaine salt Synonym
  • Nopcaine Synonym
  • Micro-Pen Synonym
  • Procaine benzylpenicillinate Synonym
  • Procaine penicillin G Synonym
  • Penzal N 300 Synonym
  • Hostacillin Synonym
  • Vitablend Synonym
  • Vetspen Synonym
  • Retardillin Synonym
  • Depocillin Synonym
  • Duphapen Synonym
  • Procaine benzylpenicillin Synonym
  • Procaine benzylpenicillin salt Synonym
  • Benzylpenicillin procaine salt Synonym
  • Benzylpenicillin procaine Synonym
  • Afsillin Synonym
  • Ampin-penicillin Synonym
  • Aquacillin Synonym
  • Aquasuspen Synonym
  • Aquacilina Synonym
  • Abbocillin DC Synonym
  • Cilicaine Synonym
  • Crysticillin Synonym
  • Despacilina Synonym
  • Distaquaine Synonym
  • Duracillin Synonym
  • Flo-Cillin Aqueous Synonym
  • Kabipenin Synonym
  • Ledercillin Synonym
  • Millicillin Synonym
  • Mylipen Synonym
  • Neoproc Synonym
  • Novocaine penicillin Synonym
  • Penaquacaine G Synonym
  • Pen-Fifty Synonym
  • Premocillin Synonym
  • Dorsallin AR Synonym
  • Procanodia Synonym
  • Pro-Pen Synonym
  • Prostabillin Synonym
  • Sharcillin Synonym
  • Wycillin Synonym
  • Ilcocillin P Synonym
  • Lenticillin Synonym
  • Mammacillin Synonym
  • Megapen Synonym
  • Pen 50 Synonym
  • Pentaquacaine G Synonym
  • Avloprocil Synonym
  • Carepen Synonym
  • Penovet Synonym
  • Ethacilin Synonym
  • Geepenil Synonym
  • Masticillin Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 570.71 g/mol CAS Common Chemistry
570.7120000000003 g/mol RDKit
570.712 g/mol RDKit
570.705 g/mol chempirical lib
Canonical SMILES 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 CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=WHRVRSCEWKLAHX-LQDWTQKMSA-N CAS Common Chemistry
Melting Point 129-130 °C CAS Common Chemistry
Name Penicillin G procaine CAS Common Chemistry
Heavy Atom Count 40 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 3 RDKit
Rotatable Bonds 10 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 145.76000000000002 Ų RDKit
145.76 Ų RDKit
LogP 3.4685000000000015 RDKit
3.4685 RDKit
Molar Refractivity 156.65049999999977 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4483 RDKit
0.45 chempirical lib
Exact Mass 570.251205936 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 570.71 g/mol. Edit any field — others recompute live.

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