[3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate

Systemtic Name: [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate Openeye Name: (3-hexadecoxy-2-isobutoxy-propyl) 2-(quinolin-1-ium-1-ylmethyl)benzoate CAS Name: 2-(1-quinolin-1-iumylmethyl)benzoic acid [3-hexadecoxy-2-(2-methylpropoxy)propyl] ester IUPAC Name: [3-hexadecoxy-2-(2-methylpropoxy)propyl] 2-(quinolin-1-ium-1-ylmethyl)benzoate Traditional Name: 2-(quinolin-1-ium-1-ylmethyl)benzoic acid (3-cetyloxy-2-isobutoxy-propyl) ester Formula: C40H60NO4+ MolecularWeight: 618.9087

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COC(=O)C1=CC=CC=C1C[N+]2=CC=CC3=CC=CC=C32)OCC(C)C

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COC(=O)C1=CC=CC=C1C[N+]2=CC=CC3=CC=CC=C32)OCC(C)C

InChI

InChI=1S/C40H60NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-43-32-37(44-31-34(2)3)33-45-40(42)38-26-19-17-24-36(38)30-41-28-22-25-35-23-18-20-27-39(35)41/h17-20,22-28,34,37H,4-16,21,29-33H2,1-3H3/q+1