[2-[4-(benzotriazol-1-yl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-[4-(benzotriazol-1-yl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-[4-(benzotriazol-1-yl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid CAS Name: [2-[4-(1-benzotriazolyl)-1-pyridin-1-iumyl]-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-[4-(benzotriazol-1-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid Traditional Name: [2-[4-(benzotriazol-1-yl)pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid Formula: C13H15N4O6P2+ MolecularWeight: 385.228922

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=NN2C3=CC=[N+](C=C3)CC(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=NN2C3=CC=[N+](C=C3)CC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C13H14N4O6P2/c18-24(19,20)13(25(21,22)23)9-16-7-5-10(6-8-16)17-12-4-2-1-3-11(12)14-15-17/h1-8,13H,9H2,(H3-,18,19,20,21,22,23)/p+1