[2-(3-hex-1-ynylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-(3-hex-1-ynylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-(3-hex-1-ynylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid CAS Name: [2-(3-hex-1-ynyl-1-pyridin-1-iumyl)-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-(3-hex-1-ynylpyridin-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid Traditional Name: [2-(3-hex-1-ynylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid Formula: C13H20NO6P2+ MolecularWeight: 348.248522

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC#CC1=C[N+](=CC=C1)CC(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CCCCC#CC1=C[N+](=CC=C1)CC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C13H19NO6P2/c1-2-3-4-5-7-12-8-6-9-14(10-12)11-13(21(15,16)17)22(18,19)20/h6,8-10,13H,2-4,11H2,1H3,(H3-,15,16,17,18,19,20)/p+1