chempirical

Benzathine penicillin

C32H38N4O4SCAS 1538-09-6574.74 g/mol

Open in Covalent MOL file
SNHOONOOHHNNH
AmideCarboxylic acidLactamSecondary amineSulfide

Properties

Molecular formula
C32H38N4O4S
Molar mass
574.74 g/mol
Exact mass
574.2614 Da
Melting point
123–124 °C
logP
4.27Crippen estimate
Polar surface area
114.3 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
11
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

57 names · show all
  • 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
  • Neolin
  • Penadur
  • 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
  • Bica-penicillin
  • Benzylpenicillin benzathine
  • Benzapen
  • Bicillin I
  • Bicillin 1
  • Strepdipen-suspension
  • Benzylpenicillin N,N′-dibenzylethylenediamine salt
  • Bicillin L-A
  • Benepen
  • Penicom 12
  • Bicillin G

Work with Benzathine penicillin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Penicillin G61-33-686 % similar Penicillin G procaine54-35-360 % similar Cloxacillin benzathine23736-58-560 % similar Benzylpenicillin procaine monohydrate6130-64-958 % similar Carbenicillin4697-36-358 % similar Ampicillin69-53-457 % similar Ampicillin trihydrate7177-48-254 % similar Azlocillin37091-66-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook