[3,4-bis(oxidanyl)-4-oxidanylidene-3-phosphono-butyl]-dimethyl-(phenylmethyl)azanium bromide

Systemtic Name: [3,4-bis(oxidanyl)-4-oxidanylidene-3-phosphono-butyl]-dimethyl-(phenylmethyl)azanium bromide Openeye Name: benzyl-(3,4-dihydroxy-4-oxo-3-phosphono-butyl)-dimethyl-ammonium bromide CAS Name: (3,4-dihydroxy-4-oxo-3-phosphonobutyl)-dimethyl-(phenylmethyl)ammonium bromide IUPAC Name: benzyl-(3,4-dihydroxy-4-oxo-3-phosphonobutyl)-dimethylazanium bromide Traditional Name: benzyl-(3,4-dihydroxy-4-keto-3-phosphono-butyl)-dimethyl-ammonium bromide Formula: C13H21BrNO6P MolecularWeight: 398.186701

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCC(C(=O)O)(O)P(=O)(O)O)CC1=CC=CC=C1.[Br-]

Isomeric SMILES

C[N+](C)(CCC(C(=O)O)(O)P(=O)(O)O)CC1=CC=CC=C1.[Br-]

InChI

InChI=1S/C13H20NO6P.BrH/c1-14(2,10-11-6-4-3-5-7-11)9-8-13(17,12(15)16)21(18,19)20;/h3-7,17H,8-10H2,1-2H3,(H2-,15,16,18,19,20);1H