[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-(3-isopentylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid CAS Name: [2-[3-(3-methylbutyl)-1-pyridin-1-iumyl]-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid Traditional Name: [2-(3-isoamylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid Formula: C12H22NO6P2+ MolecularWeight: 338.253702

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC1=C[N+](=CC=C1)CC(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC(C)CCC1=C[N+](=CC=C1)CC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C12H21NO6P2/c1-10(2)5-6-11-4-3-7-13(8-11)9-12(20(14,15)16)21(17,18)19/h3-4,7-8,10,12H,5-6,9H2,1-2H3,(H3-,14,15,16,17,18,19)/p+1