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

Systemtic Name: [1-octadecoxy-3-[oxidanyl(8-pyridin-1-ium-1-yloctoxy)phosphoryl]oxy-propan-2-yl] 3-oxidanylidenebutanoate Openeye Name: [1-[[hydroxy(8-pyridin-1-ium-1-yloctoxy)phosphoryl]oxymethyl]-2-octadecoxy-ethyl] 3-oxobutanoate CAS Name: 3-oxobutanoic 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] 3-oxobutanoate Traditional Name: 3-ketobutyric acid [1-[[hydroxy(8-pyridin-1-ium-1-yloctoxy)phosphoryl]oxymethyl]-2-stearyloxy-ethyl] ester Formula: C38H69NO8P+ MolecularWeight: 698.930121

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C38H68NO8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-26-31-44-34-37(47-38(41)33-36(2)40)35-46-48(42,43)45-32-27-21-18-16-19-23-28-39-29-24-22-25-30-39/h22,24-25,29-30,37H,3-21,23,26-28,31-35H2,1-2H3/p+1