(3-hexadecoxy-2-methoxy-propyl) 3-[(3-methylpyridin-1-ium-1-yl)methyl]benzoate

Systemtic Name: (3-hexadecoxy-2-methoxy-propyl) 3-[(3-methylpyridin-1-ium-1-yl)methyl]benzoate Openeye Name: (3-hexadecoxy-2-methoxy-propyl) 3-[(3-methylpyridin-1-ium-1-yl)methyl]benzoate CAS Name: 3-[(3-methyl-1-pyridin-1-iumyl)methyl]benzoic acid (3-hexadecoxy-2-methoxypropyl) ester IUPAC Name: (3-hexadecoxy-2-methoxypropyl) 3-[(3-methylpyridin-1-ium-1-yl)methyl]benzoate Traditional Name: 3-[(3-methylpyridin-1-ium-1-yl)methyl]benzoic acid (3-cetyloxy-2-methoxy-propyl) ester Formula: C34H54NO4+ MolecularWeight: 540.79686

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COC(=O)C1=CC(=CC=C1)C[N+]2=CC=CC(=C2)C)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COC(=O)C1=CC(=CC=C1)C[N+]2=CC=CC(=C2)C)OC

InChI

InChI=1S/C34H54NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-28-33(37-3)29-39-34(36)32-22-18-21-31(25-32)27-35-23-19-20-30(2)26-35/h18-23,25-26,33H,4-17,24,27-29H2,1-3H3/q+1