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Molecule

Bicillin L-A

CAS: 1538-09-6 · C32H38N4O4S

2D Structure

3D Structure

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Basic Information

CAS Registry Number
1538-09-6
Molecular Formula
C32H38N4O4S
Molecular Mass
574.75 g/mol

Identifiers

CAS Registry Number

1538-09-6

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 Key

JTFXYBGKLCCFSP-LQDWTQKMSA-N

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

Names and Synonyms

  • Bicillin L-A 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
  • Neolin Synonym
  • Penadur 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
  • Benepen Synonym
  • Penicom 12 Synonym
  • Bicillin G Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 574.75 g/mol CAS Common Chemistry
574.7470000000003 g/mol RDKit
574.747 g/mol RDKit
574.74 g/mol chempirical lib
Canonical SMILES O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C.C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2 CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=JTFXYBGKLCCFSP-LQDWTQKMSA-N CAS Common Chemistry
Melting Point 123-124 °C CAS Common Chemistry
Name Benzathine penicillin CAS Common Chemistry
Heavy Atom Count 41 RDKit
Hydrogen Bond Acceptors 6 RDKit
Hydrogen Bond Donors 4 RDKit
Rotatable Bonds 11 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 114.26 Ų RDKit
LogP 4.267100000000003 RDKit
4.2671 RDKit
Molar Refractivity 164.02299999999966 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.3438 RDKit
0.34 chempirical lib
Exact Mass 574.2613766960001 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 = 574.75 g/mol. Edit any field — others recompute live.

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