[2-[3-(4-butoxyphenyl)pyridin-1-ium-1-yl]-1-oxidanyl-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-[3-(4-butoxyphenyl)pyridin-1-ium-1-yl]-1-oxidanyl-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-[3-(4-butoxyphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-phosphono-ethyl]phosphonic acid CAS Name: [2-[3-(4-butoxyphenyl)-1-pyridin-1-iumyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-[3-(4-butoxyphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid Traditional Name: [2-[3-(4-butoxyphenyl)pyridin-1-ium-1-yl]-1-hydroxy-1-phosphono-ethyl]phosphonic acid Formula: C17H24NO8P2+ MolecularWeight: 432.321882

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=C[N+](=CC=C2)CC(O)(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=C[N+](=CC=C2)CC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C17H23NO8P2/c1-2-3-11-26-16-8-6-14(7-9-16)15-5-4-10-18(12-15)13-17(19,27(20,21)22)28(23,24)25/h4-10,12,19H,2-3,11,13H2,1H3,(H3-,20,21,22,23,24,25)/p+1