(6S)-7-[(hexylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Systemtic Name: (6S)-7-[(hexylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Openeye Name: (6S)-7-[(hexylamino)-pyridin-1-ium-1-ylsulfanyl-methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate CAS Name: (6S)-7-[(hexylamino)-(1-pyridin-1-iumylthio)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name: (6S)-7-[(hexylamino)-pyridin-1-ium-1-ylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Traditional Name: (6S)-7-[(hexylamino)-(pyridin-1-ium-1-ylthio)methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Formula: C19H25N3O3S2 MolecularWeight: 407.5501

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(C1C2N(C1=O)C(=CCS2)C(=O)[O-])S[N+]3=CC=CC=C3

Isomeric SMILES

CCCCCCNC(C1[C@H]2N(C1=O)C(=CCS2)C(=O)[O-])S[N+]3=CC=CC=C3

InChI

InChI=1S/C19H25N3O3S2/c1-2-3-4-6-10-20-16(27-21-11-7-5-8-12-21)15-17(23)22-14(19(24)25)9-13-26-18(15)22/h5,7-9,11-12,15-16,18,20H,2-4,6,10,13H2,1H3/t15?,16?,18-/m0/s1