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

Systemtic Name: (3-hexadecoxy-2-methoxy-propyl) [3-(isoquinolin-2-ium-2-ylmethyl)phenyl] hydrogen phosphate Openeye Name: (3-hexadecoxy-2-methoxy-propyl) [3-(isoquinolin-2-ium-2-ylmethyl)phenyl] hydrogen phosphate CAS Name: (3-hexadecoxy-2-methoxypropyl) [3-(2-isoquinolin-2-iumylmethyl)phenyl] hydrogen phosphate IUPAC Name: (3-hexadecoxy-2-methoxypropyl) [3-(isoquinolin-2-ium-2-ylmethyl)phenyl] hydrogen phosphate Traditional Name: (3-cetyloxy-2-methoxy-propyl) [3-(isoquinolin-2-ium-2-ylmethyl)phenyl] hydrogen phosphate Formula: C36H55NO6P+ MolecularWeight: 628.798761

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1=CC=CC(=C1)C[N+]2=CC3=CC=CC=C3C=C2)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1=CC=CC(=C1)C[N+]2=CC3=CC=CC=C3C=C2)OC

InChI

InChI=1S/C36H54NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-41-30-36(40-2)31-42-44(38,39)43-35-23-19-20-32(27-35)28-37-25-24-33-21-16-17-22-34(33)29-37/h16-17,19-25,27,29,36H,3-15,18,26,28,30-31H2,1-2H3/p+1