tris[(E)-1-pyridin-1-ium-1-ylicos-11-en-2-yl] phosphate

Systemtic Name: tris[(E)-1-pyridin-1-ium-1-ylicos-11-en-2-yl] phosphate Openeye Name: tris[(E)-1-(pyridin-1-ium-1-ylmethyl)nonadec-10-enyl] phosphate CAS Name: phosphoric acid tris[(E)-1-(1-pyridin-1-iumyl)eicos-11-en-2-yl] ester IUPAC Name: tris[(E)-1-pyridin-1-ium-1-ylicos-11-en-2-yl] phosphate Traditional Name: phosphoric acid tris[(E)-1-(pyridin-1-ium-1-ylmethyl)nonadec-10-enyl] ester Formula: C75H129N3O4P+3 MolecularWeight: 1167.818221

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCC(C[N+]1=CC=CC=C1)OP(=O)(OC(CCCCCCCCC=CCCCCCCCC)C[N+]2=CC=CC=C2)OC(CCCCCCCCC=CCCCCCCCC)C[N+]3=CC=CC=C3

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCC(OP(=O)(OC(C[N+]1=CC=CC=C1)CCCCCCCC/C=C/CCCCCCCC)OC(C[N+]2=CC=CC=C2)CCCCCCCC/C=C/CCCCCCCC)C[N+]3=CC=CC=C3

InChI

InChI=1S/C75H129N3O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52-61-73(70-76-64-55-49-56-65-76)80-83(79,81-74(71-77-66-57-50-58-67-77)62-53-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)82-75(72-78-68-59-51-60-69-78)63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,49-51,55-60,64-69,73-75H,4-24,31-48,52-54,61-63,70-72H2,1-3H3/q+3/b28-25+,29-26+,30-27+