[azanyl-[(E)-5-methoxy-5-oxidanylidene-pent-3-en-2-yl]sulfanyl-methylidene]azanium; 4-nitrobenzenesulfonate

Systemtic Name: [azanyl-[(E)-5-methoxy-5-oxidanylidene-pent-3-en-2-yl]sulfanyl-methylidene]azanium; 4-nitrobenzenesulfonate Openeye Name: [amino-[(E)-4-methoxy-1-methyl-4-oxo-but-2-enyl]sulfanyl-methylene]ammonium; 4-nitrobenzenesulfonate CAS Name: [amino-[[(E)-5-methoxy-5-oxopent-3-en-2-yl]thio]methylidene]ammonium; 4-nitrobenzenesulfonate IUPAC Name: [amino-[(E)-5-methoxy-5-oxopent-3-en-2-yl]sulfanylmethylidene]azanium; 4-nitrobenzenesulfonate Traditional Name: [amino-[[(E)-4-keto-4-methoxy-1-methyl-but-2-enyl]thio]methylene]ammonium; 4-nitrobesylate Formula: C13H17N3O7S2 MolecularWeight: 391.41998

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Descriptors Computed from Structure

Canonical SMILES:

CC(C=CC(=O)OC)SC(=[NH2+])N.C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

CC(/C=C/C(=O)OC)SC(=[NH2+])N.C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C7H12N2O2S.C6H5NO5S/c1-5(12-7(8)9)3-4-6(10)11-2;8-7(9)5-1-3-6(4-2-5)13(10,11)12/h3-5H,1-2H3,(H3,8,9);1-4H,(H,10,11,12)/b4-3+;