5-(4-cyclohexylphenyl)carbonyl-5-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ium-9-carboxylic acid

Systemtic Name: 5-(4-cyclohexylphenyl)carbonyl-5-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ium-9-carboxylic acid Openeye Name: 5-(4-cyclohexylbenzoyl)-5-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ium-9-carboxylic acid CAS Name: 5-[(4-cyclohexylphenyl)-oxomethyl]-5-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ium-9-carboxylic acid IUPAC Name: 5-(4-cyclohexylbenzoyl)-5-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ium-9-carboxylic acid Traditional Name: 5-(4-cyclohexylbenzoyl)-5-methyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ium-9-carboxylic acid Formula: C27H29N2O3+ MolecularWeight: 429.53076

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC2=CC=C(N2CC3=CC=CC=C31)C(=O)O)C(=O)C4=CC=C(C=C4)C5CCCCC5

Isomeric SMILES

C[N+]1(CC2=CC=C(N2CC3=CC=CC=C31)C(=O)O)C(=O)C4=CC=C(C=C4)C5CCCCC5

InChI

InChI=1S/C27H28N2O3/c1-29(26(30)21-13-11-20(12-14-21)19-7-3-2-4-8-19)18-23-15-16-24(27(31)32)28(23)17-22-9-5-6-10-25(22)29/h5-6,9-16,19H,2-4,7-8,17-18H2,1H3/p+1