ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidin-1-ium-3-yl]carbonyl-piperidine-4-carboxylate

Systemtic Name: ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidin-1-ium-3-yl]carbonyl-piperidine-4-carboxylate Openeye Name: ethyl 1-[(3S)-1-isopropylpiperidin-1-ium-3-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate CAS Name: 1-[oxo-[(3S)-1-propan-2-yl-3-piperidin-1-iumyl]methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidin-1-ium-3-carbonyl]piperidine-4-carboxylate Traditional Name: 1-[(3S)-1-isopropylpiperidin-1-ium-3-carbonyl]-4-(3-phenylpropyl)isonipecotic acid ethyl ester Formula: C26H41N2O3+ MolecularWeight: 429.61534

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)C(=O)C2CCC[NH+](C2)C(C)C)CCCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)C(=O)[C@H]2CCC[NH+](C2)C(C)C)CCCC3=CC=CC=C3

InChI

InChI=1S/C26H40N2O3/c1-4-31-25(30)26(14-8-12-22-10-6-5-7-11-22)15-18-27(19-16-26)24(29)23-13-9-17-28(20-23)21(2)3/h5-7,10-11,21,23H,4,8-9,12-20H2,1-3H3/p+1/t23-/m0/s1