ethyl 4-phenethyl-1-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 4-phenethyl-1-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-phenethyl-piperidine-4-carboxylate CAS Name: 4-phenethyl-1-[(3S)-1-(phenylmethyl)-3-pyrrolidin-1-iumyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-phenethylpiperidine-4-carboxylate Traditional Name: 1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-4-phenethyl-isonipecotic acid ethyl ester Formula: C27H37N2O2+ MolecularWeight: 421.59488

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCN(CC1)C2CC[NH+](C2)CC3=CC=CC=C3)CCC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1(CCN(CC1)[C@H]2CC[NH+](C2)CC3=CC=CC=C3)CCC4=CC=CC=C4

InChI

InChI=1S/C27H36N2O2/c1-2-31-26(30)27(15-13-23-9-5-3-6-10-23)16-19-29(20-17-27)25-14-18-28(22-25)21-24-11-7-4-8-12-24/h3-12,25H,2,13-22H2,1H3/p+1/t25-/m0/s1