2-[11-(1-azaniumylidenepropyl)-6H-benzo[c][1]benzothiepin-11-yl]ethyl-dimethyl-azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 2-[11-(1-azaniumylidenepropyl)-6H-benzo[c][1]benzothiepin-11-yl]ethyl-dimethyl-azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 2-[11-(1-azaniumylidenepropyl)-6H-benzo[c][1]benzothiepin-11-yl]ethyl-dimethyl-ammonium; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 2-[11-(1-iminiopropyl)-6H-benzo[c][1]benzothiepin-11-yl]ethyl-dimethylammonium IUPAC Name: 2-[11-(1-azaniumylidenepropyl)-6H-benzo[c][1]benzothiepin-11-yl]ethyl-dimethylazanium; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 2-[11-(1-iminiopropyl)-6H-benzo[c][1]benzothiepin-11-yl]ethyl-dimethyl-ammonium Formula: C29H34N2O8S MolecularWeight: 570.65386

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=[NH2+])C1(C2=CC=CC=C2CSC3=CC=CC=C31)CC[NH+](C)C.C(=CC(=O)[O-])C(=O)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCC(=[NH2+])C1(C2=CC=CC=C2SCC3=CC=CC=C13)CC[NH+](C)C.C(=C\C(=O)[O-])\C(=O)O.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C21H26N2S.2C4H4O4/c1-4-20(22)21(13-14-23(2)3)17-10-6-5-9-16(17)15-24-19-12-8-7-11-18(19)21;2*5-3(6)1-2-4(7)8/h5-12,22H,4,13-15H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-