disodium [3-(1-hexadecylpyridin-1-ium-3-yl)-1-phosphono-propyl]phosphonic acid

Systemtic Name: disodium [3-(1-hexadecylpyridin-1-ium-3-yl)-1-phosphono-propyl]phosphonic acid Openeye Name: disodium [3-(1-hexadecylpyridin-1-ium-3-yl)-1-phosphono-propyl]phosphonic acid CAS Name: disodium [3-(1-hexadecyl-3-pyridin-1-iumyl)-1-phosphonopropyl]phosphonic acid IUPAC Name: disodium [3-(1-hexadecylpyridin-1-ium-3-yl)-1-phosphonopropyl]phosphonic acid Traditional Name: disodium [3-(1-cetylpyridin-1-ium-3-yl)-1-phosphono-propyl]phosphonic acid Formula: C24H46NNa2O6P2+3 MolecularWeight: 552.552202

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)CCC(P(=O)(O)O)P(=O)(O)O.[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)CCC(P(=O)(O)O)P(=O)(O)O.[Na+].[Na+]

InChI

InChI=1S/C24H45NO6P2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-21-16-17-23(22-25)18-19-24(32(26,27)28)33(29,30)31;;/h16-17,21-22,24H,2-15,18-20H2,1H3,(H3-,26,27,28,29,30,31);;/q;2*+1/p+1