2-[8-(1-hexadecylpyridin-1-ium-3-yl)octanoyloxy]benzoate

Systemtic Name: 2-[8-(1-hexadecylpyridin-1-ium-3-yl)octanoyloxy]benzoate Openeye Name: 2-[8-(1-hexadecylpyridin-1-ium-3-yl)octanoyloxy]benzoate CAS Name: 2-[8-(1-hexadecyl-3-pyridin-1-iumyl)-1-oxooctoxy]benzoate IUPAC Name: 2-[8-(1-hexadecylpyridin-1-ium-3-yl)octanoyloxy]benzoate Traditional Name: 2-[8-(1-cetylpyridin-1-ium-3-yl)octanoyloxy]benzoate Formula: C36H55NO4 MolecularWeight: 565.8262

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)CCCCCCCC(=O)OC2=CC=CC=C2C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)CCCCCCCC(=O)OC2=CC=CC=C2C(=O)[O-]

InChI

InChI=1S/C36H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-29-37-30-23-25-32(31-37)24-18-15-14-16-19-28-35(38)41-34-27-21-20-26-33(34)36(39)40/h20-21,23,25-27,30-31H,2-19,22,24,28-29H2,1H3