1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-4-ium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-4-ium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-4-ium CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-4-ium IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-4-ium Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-4-ium Formula: C23H25N3O6S MolecularWeight: 471.5261

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)[N+](=O)[O-].C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CN1CC[NH+](CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)[N+](=O)[O-].C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C19H21N3O2S.C4H4O4/c1-20-8-10-21(11-9-20)17-12-14-4-2-3-5-18(14)25-19-7-6-15(22(23)24)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-