sodium 4-acetyloxy-8-[(E)-3-azanyl-3-oxidanylidene-prop-1-enyl]-3-methyl-11-oxidanylidene-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfinate

Systemtic Name: sodium 4-acetyloxy-8-[(E)-3-azanyl-3-oxidanylidene-prop-1-enyl]-3-methyl-11-oxidanylidene-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfinate Openeye Name: sodium 4-acetoxy-8-[(E)-3-amino-3-oxo-prop-1-enyl]-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfinate CAS Name: sodium 4-acetyloxy-8-[(E)-3-amino-3-oxoprop-1-enyl]-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfinate IUPAC Name: sodium 4-acetyloxy-8-[(E)-3-amino-3-oxoprop-1-enyl]-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfinate Traditional Name: sodium 4-acetoxy-8-[(E)-3-amino-3-keto-prop-1-enyl]-11-keto-3-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfinate Formula: C18H18N3NaO6S MolecularWeight: 427.40679

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)S(=O)[O-])C=CC(=O)N)OC(=O)C.[Na+]

Isomeric SMILES

CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)S(=O)[O-])/C=C/C(=O)N)OC(=O)C.[Na+]

InChI

InChI=1S/C18H19N3O6S.Na/c1-9-3-5-12-15(16(9)27-10(2)22)20-17(28(25)26)13-7-11(4-6-14(19)23)8-21(13)18(12)24;/h3-6,8,13,17,20H,7H2,1-2H3,(H2,19,23)(H,25,26);/q;+1/p-1/b6-4+;