[1-oxidanyl-2-[1-(phenylmethyl)imidazol-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [1-oxidanyl-2-[1-(phenylmethyl)imidazol-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-(1-benzylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid CAS Name: [1-hydroxy-2-[1-(phenylmethyl)-1-imidazol-1-iumyl]-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-(1-benzylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid Traditional Name: [2-(1-benzylimidazol-1-ium-1-yl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid Formula: C12H17N2O7P2+ MolecularWeight: 363.220102

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C[N+]2(C=CN=C2)CC(O)(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

C1=CC=C(C=C1)C[N+]2(C=CN=C2)CC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C12H16N2O7P2/c15-12(22(16,17)18,23(19,20)21)9-14(7-6-13-10-14)8-11-4-2-1-3-5-11/h1-7,10,15H,8-9H2,(H3-,16,17,18,19,20,21)/p+1