2-heptadecyl-4-methyl-1H-imidazol-1-ium phosphate

Systemtic Name: 2-heptadecyl-4-methyl-1H-imidazol-1-ium phosphate Openeye Name: 2-heptadecyl-4-methyl-1H-imidazol-1-ium phosphate CAS Name: 2-heptadecyl-4-methyl-1H-imidazol-1-ium phosphate IUPAC Name: 2-heptadecyl-4-methyl-1H-imidazol-1-ium phosphate Traditional Name: 2-heptadecyl-4-methyl-1H-imidazol-1-ium phosphate Formula: C63H123N6O4P MolecularWeight: 1059.662281

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NC(=C[NH2+]1)C.CCCCCCCCCCCCCCCCCC1=NC(=C[NH2+]1)C.CCCCCCCCCCCCCCCCCC1=NC(=C[NH2+]1)C.[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NC(=C[NH2+]1)C.CCCCCCCCCCCCCCCCCC1=NC(=C[NH2+]1)C.CCCCCCCCCCCCCCCCCC1=NC(=C[NH2+]1)C.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/3C21H40N2.H3O4P/c3*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22-19-20(2)23-21;1-5(2,3)4/h3*19H,3-18H2,1-2H3,(H,22,23);(H3,1,2,3,4)