ethyl 1-[2-(azepan-1-ium-1-yl)ethanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

Systemtic Name: ethyl 1-[2-(azepan-1-ium-1-yl)ethanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate Openeye Name: ethyl 1-[2-(azepan-1-ium-1-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate CAS Name: 1-[2-(1-azepan-1-iumyl)-1-oxoethyl]-4-(3-phenylpropyl)-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[2-(azepan-1-ium-1-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate Traditional Name: 1-[2-(azepan-1-ium-1-yl)acetyl]-4-(3-phenylpropyl)isonipecotic acid ethyl ester Formula: C25H39N2O3+ MolecularWeight: 415.58876

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)C(=O)C[NH+]2CCCCCC2)CCCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)C(=O)C[NH+]2CCCCCC2)CCCC3=CC=CC=C3

InChI

InChI=1S/C25H38N2O3/c1-2-30-24(29)25(14-10-13-22-11-6-5-7-12-22)15-19-27(20-16-25)23(28)21-26-17-8-3-4-9-18-26/h5-7,11-12H,2-4,8-10,13-21H2,1H3/p+1