methyl 3-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]carbonylbenzoate

Systemtic Name: methyl 3-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]carbonylbenzoate Openeye Name: methyl 3-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidine-1-carbonyl]benzoate CAS Name: 3-[[(3S)-3-[4-(2-methoxyphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]-oxomethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidine-1-carbonyl]benzoate Traditional Name: 3-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidine-1-carbonyl]benzoic acid methyl ester Formula: C25H32N3O4+ MolecularWeight: 438.53928

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2CC[NH+](CC2)C3CCCN(C3)C(=O)C4=CC(=CC=C4)C(=O)OC

Isomeric SMILES

COC1=CC=CC=C1N2CC[NH+](CC2)[C@H]3CCCN(C3)C(=O)C4=CC(=CC=C4)C(=O)OC

InChI

InChI=1S/C25H31N3O4/c1-31-23-11-4-3-10-22(23)27-15-13-26(14-16-27)21-9-6-12-28(18-21)24(29)19-7-5-8-20(17-19)25(30)32-2/h3-5,7-8,10-11,17,21H,6,9,12-16,18H2,1-2H3/p+1/t21-/m0/s1