[1-methyl-1-(phenylmethyl)piperidin-1-ium-4-yl] 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)ethanoate

Systemtic Name: [1-methyl-1-(phenylmethyl)piperidin-1-ium-4-yl] 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)ethanoate Openeye Name: (1-benzyl-1-methyl-piperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate CAS Name: 2-(1-azepanyl)-2-(1,2-benzoxazol-3-yl)acetic acid [1-methyl-1-(phenylmethyl)-4-piperidin-1-iumyl] ester IUPAC Name: (1-benzyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate Traditional Name: 2-(azepan-1-yl)-2-indoxazen-3-yl-acetic acid (1-benzyl-1-methyl-piperidin-1-ium-4-yl) ester Formula: C28H36N3O3+ MolecularWeight: 462.60374

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)CC5=CC=CC=C5

Isomeric SMILES

C[N+]1(CCC(CC1)OC(=O)C(C2=NOC3=CC=CC=C32)N4CCCCCC4)CC5=CC=CC=C5

InChI

InChI=1S/C28H36N3O3/c1-31(21-22-11-5-4-6-12-22)19-15-23(16-20-31)33-28(32)27(30-17-9-2-3-10-18-30)26-24-13-7-8-14-25(24)34-29-26/h4-8,11-14,23,27H,2-3,9-10,15-21H2,1H3/q+1