(3-hexadecoxy-2-methoxy-propyl) [3-(pyrazin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate

Systemtic Name: (3-hexadecoxy-2-methoxy-propyl) [3-(pyrazin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate Openeye Name: (3-hexadecoxy-2-methoxy-propyl) [3-(pyrazin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate CAS Name: (3-hexadecoxy-2-methoxypropyl) [3-(1-pyrazin-1-iumylmethyl)phenyl] hydrogen phosphate IUPAC Name: (3-hexadecoxy-2-methoxypropyl) [3-(pyrazin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate Traditional Name: (3-cetyloxy-2-methoxy-propyl) [3-(pyrazin-1-ium-1-ylmethyl)phenyl] hydrogen phosphate Formula: C31H52N2O6P+ MolecularWeight: 579.728141

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1=CC=CC(=C1)C[N+]2=CC=NC=C2)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1=CC=CC(=C1)C[N+]2=CC=NC=C2)OC

InChI

InChI=1S/C31H51N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-37-27-31(36-2)28-38-40(34,35)39-30-19-17-18-29(25-30)26-33-22-20-32-21-23-33/h17-23,25,31H,3-16,24,26-28H2,1-2H3/p+1