butanedioate; 8-chloranyl-6-(4-methylpiperazin-1-ium-1-ylidene)-5H-benzo[b][1,4]benzoxazepine

Systemtic Name: butanedioate; 8-chloranyl-6-(4-methylpiperazin-1-ium-1-ylidene)-5H-benzo[b][1,4]benzoxazepine Openeye Name: butanedioate; 8-chloro-6-(4-methylpiperazin-1-ium-1-ylidene)-5H-benzo[b][1,4]benzoxazepine CAS Name: butanedioate; 8-chloro-6-(4-methyl-1-piperazin-1-iumylidene)-5H-benzo[b][1,4]benzoxazepine IUPAC Name: butanedioate; 8-chloro-6-(4-methylpiperazin-1-ium-1-ylidene)-5H-benzo[b][1,4]benzoxazepine Traditional Name: 8-chloro-6-(4-methylpiperazin-1-ium-1-ylidene)-5H-benzo[b][1,4]benzoxazepine; succinate Formula: C40H42Cl2N6O6 MolecularWeight: 773.70408

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[N+](=C2C3=C(C=CC(=C3)Cl)OC4=CC=CC=C4N2)CC1.CN1CC[N+](=C2C3=C(C=CC(=C3)Cl)OC4=CC=CC=C4N2)CC1.C(CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CN1CC[N+](=C2C3=C(C=CC(=C3)Cl)OC4=CC=CC=C4N2)CC1.CN1CC[N+](=C2C3=C(C=CC(=C3)Cl)OC4=CC=CC=C4N2)CC1.C(CC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/2C18H18ClN3O.C4H6O4/c2*1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2*2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)