1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium diphosphate

Systemtic Name: 1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium diphosphate Openeye Name: 1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium diphosphate CAS Name: 1-heptyl-4-(1-heptyl-4-pyridin-1-iumyl)pyridin-1-ium diphosphate IUPAC Name: 1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium diphosphate Traditional Name: 1-heptyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium diphosphate Formula: C72H114N6O8P2 MolecularWeight: 1253.658482

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC.[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-]

InChI

InChI=1S/3C24H38N2.2H3O4P/c3*1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2;2*1-5(2,3)4/h3*13-16,19-22H,3-12,17-18H2,1-2H3;2*(H3,1,2,3,4)/q3*+2;;/p-6