methyl 4-(8-tert-butyl-11-methyl-benzo[b][1,4]benzodiazepin-11-ium-5-yl)benzoate

Systemtic Name: methyl 4-(8-tert-butyl-11-methyl-benzo[b][1,4]benzodiazepin-11-ium-5-yl)benzoate Openeye Name: methyl 4-(8-tert-butyl-11-methyl-benzo[b][1,4]benzodiazepin-11-ium-5-yl)benzoate CAS Name: 4-(8-tert-butyl-11-methyl-5-benzo[b][1,4]benzodiazepin-11-iumyl)benzoic acid methyl ester IUPAC Name: methyl 4-(8-tert-butyl-11-methylbenzo[b][1,4]benzodiazepin-11-ium-5-yl)benzoate Traditional Name: 4-(8-tert-butyl-11-methyl-benzo[b][1,4]benzodiazepin-11-ium-5-yl)benzoic acid methyl ester Formula: C26H27N2O2+ MolecularWeight: 399.50478

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC2=CN(C3=CC=CC=C3[N+](=C2C=C1)C)C4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC2=CN(C3=CC=CC=C3[N+](=C2C=C1)C)C4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C26H27N2O2/c1-26(2,3)20-12-15-22-19(16-20)17-28(24-9-7-6-8-23(24)27(22)4)21-13-10-18(11-14-21)25(29)30-5/h6-17H,1-5H3/q+1