[1-methyl-3-[3-[1-(phenylmethyl)piperidin-4-yl]propyl]indol-1-ium-1-yl] ethanoate

Systemtic Name: [1-methyl-3-[3-[1-(phenylmethyl)piperidin-4-yl]propyl]indol-1-ium-1-yl] ethanoate Openeye Name: [3-[3-(1-benzyl-4-piperidyl)propyl]-1-methyl-indol-1-ium-1-yl] acetate CAS Name: acetic acid [1-methyl-3-[3-[1-(phenylmethyl)-4-piperidinyl]propyl]-1-indol-1-iumyl] ester IUPAC Name: [3-[3-(1-benzylpiperidin-4-yl)propyl]-1-methylindol-1-ium-1-yl] acetate Traditional Name: acetic acid [3-[3-(1-benzyl-4-piperidyl)propyl]-1-methyl-indol-1-ium-1-yl] ester Formula: C26H33N2O2+ MolecularWeight: 405.55242

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O[N+]1(C=C(C2=CC=CC=C21)CCCC3CCN(CC3)CC4=CC=CC=C4)C

Isomeric SMILES

CC(=O)O[N+]1(C=C(C2=CC=CC=C21)CCCC3CCN(CC3)CC4=CC=CC=C4)C

InChI

InChI=1S/C26H33N2O2/c1-21(29)30-28(2)20-24(25-13-6-7-14-26(25)28)12-8-11-22-15-17-27(18-16-22)19-23-9-4-3-5-10-23/h3-7,9-10,13-14,20,22H,8,11-12,15-19H2,1-2H3/q+1