2-[7-[ethyl(methyl)carbamoyl]-3-oxidanylidene-2-phenethyl-2-piperidin-4-yl-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]ethanoic acid

Systemtic Name: 2-[7-[ethyl(methyl)carbamoyl]-3-oxidanylidene-2-phenethyl-2-piperidin-4-yl-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]ethanoic acid Openeye Name: 2-[7-[ethyl(methyl)carbamoyl]-3-oxo-2-phenethyl-2-(4-piperidyl)-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]acetic acid CAS Name: 2-[7-[[ethyl(methyl)amino]-oxomethyl]-3-oxo-2-phenethyl-2-(4-piperidinyl)-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]acetic acid IUPAC Name: 2-[7-[ethyl(methyl)carbamoyl]-3-oxo-2-phenethyl-2-piperidin-4-yl-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]acetic acid Traditional Name: 2-[7-[ethyl(methyl)carbamoyl]-3-keto-2-phenethyl-2-(4-piperidyl)-4,5-dihydro-1H-2-benzazepin-2-ium-4-yl]acetic acid Formula: C29H38N3O4+ MolecularWeight: 492.62972

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Descriptors Computed from Structure

Canonical SMILES:

CCN(C)C(=O)C1=CC2=C(C[N+](C(=O)C(C2)CC(=O)O)(CCC3=CC=CC=C3)C4CCNCC4)C=C1

Isomeric SMILES

CCN(C)C(=O)C1=CC2=C(C[N+](C(=O)C(C2)CC(=O)O)(CCC3=CC=CC=C3)C4CCNCC4)C=C1

InChI

InChI=1S/C29H37N3O4/c1-3-31(2)28(35)22-9-10-23-20-32(26-11-14-30-15-12-26,16-13-21-7-5-4-6-8-21)29(36)25(19-27(33)34)18-24(23)17-22/h4-10,17,25-26,30H,3,11-16,18-20H2,1-2H3/p+1