[1-octadecoxy-3-[oxidanyl(8-pyridin-1-ium-1-yloctoxy)phosphoryl]oxy-propan-2-yl] benzoate

Systemtic Name: [1-octadecoxy-3-[oxidanyl(8-pyridin-1-ium-1-yloctoxy)phosphoryl]oxy-propan-2-yl] benzoate Openeye Name: [1-[[hydroxy(8-pyridin-1-ium-1-yloctoxy)phosphoryl]oxymethyl]-2-octadecoxy-ethyl] benzoate CAS Name: benzoic acid [1-[hydroxy-[8-(1-pyridin-1-iumyl)octoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] ester IUPAC Name: [1-[hydroxy(8-pyridin-1-ium-1-yloctoxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] benzoate Traditional Name: benzoic acid [1-[[hydroxy(8-pyridin-1-ium-1-yloctoxy)phosphoryl]oxymethyl]-2-stearyloxy-ethyl] ester Formula: C41H69NO7P+ MolecularWeight: 718.962821

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCCCCCCC[N+]1=CC=CC=C1)OC(=O)C2=CC=CC=C2

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCCCCCCC[N+]1=CC=CC=C1)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C41H68NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-28-35-46-37-40(49-41(43)39-30-23-21-24-31-39)38-48-50(44,45)47-36-29-20-17-15-18-25-32-42-33-26-22-27-34-42/h21-24,26-27,30-31,33-34,40H,2-20,25,28-29,32,35-38H2,1H3/p+1