[2-(5-heptoxy-1-methyl-pyridin-1-ium-3-yl)-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-(5-heptoxy-1-methyl-pyridin-1-ium-3-yl)-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-(5-heptoxy-1-methyl-pyridin-1-ium-3-yl)-1-phosphono-ethyl]phosphonic acid CAS Name: [2-(5-heptoxy-1-methyl-3-pyridin-1-iumyl)-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-(5-heptoxy-1-methylpyridin-1-ium-3-yl)-1-phosphonoethyl]phosphonic acid Traditional Name: [2-(5-heptoxy-1-methyl-pyridin-1-ium-3-yl)-1-phosphono-ethyl]phosphonic acid Formula: C15H28NO7P2+ MolecularWeight: 396.332842

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=C[N+](=CC(=C1)CC(P(=O)(O)O)P(=O)(O)O)C

Isomeric SMILES

CCCCCCCOC1=C[N+](=CC(=C1)CC(P(=O)(O)O)P(=O)(O)O)C

InChI

InChI=1S/C15H27NO7P2/c1-3-4-5-6-7-8-23-14-9-13(11-16(2)12-14)10-15(24(17,18)19)25(20,21)22/h9,11-12,15H,3-8,10H2,1-2H3,(H3-,17,18,19,20,21,22)/p+1