5-ethanoyl-9-(4-methylphenyl)-6-pyridin-1-ium-3-yl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

Systemtic Name: 5-ethanoyl-9-(4-methylphenyl)-6-pyridin-1-ium-3-yl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one Openeye Name: 5-acetyl-9-(p-tolyl)-6-pyridin-1-ium-3-yl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one CAS Name: 5-acetyl-9-(4-methylphenyl)-6-(3-pyridin-1-iumyl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one IUPAC Name: 5-acetyl-9-(4-methylphenyl)-6-pyridin-1-ium-3-yl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one Traditional Name: 5-acetyl-9-(p-tolyl)-6-pyridin-1-ium-3-yl-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one Formula: C27H26N3O2+ MolecularWeight: 424.51424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2CC3=NC4=CC=CC=C4N(C(C3C(=O)C2)C5=C[NH+]=CC=C5)C(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)C2CC3=NC4=CC=CC=C4N(C(C3C(=O)C2)C5=C[NH+]=CC=C5)C(=O)C

InChI

InChI=1S/C27H25N3O2/c1-17-9-11-19(12-10-17)21-14-23-26(25(32)15-21)27(20-6-5-13-28-16-20)30(18(2)31)24-8-4-3-7-22(24)29-23/h3-13,16,21,26-27H,14-15H2,1-2H3/p+1