3-[2-[(4-bromophenyl)amino]-4-methyl-1,3-thiazol-3-ium-3-yl]-1,1-diphosphonato-propan-1-ol

Systemtic Name: 3-[2-[(4-bromophenyl)amino]-4-methyl-1,3-thiazol-3-ium-3-yl]-1,1-diphosphonato-propan-1-ol Openeye Name: 3-[2-(4-bromoanilino)-4-methyl-thiazol-3-ium-3-yl]-1,1-diphosphonato-propan-1-ol CAS Name: 3-[2-(4-bromoanilino)-4-methyl-3-thiazol-3-iumyl]-1,1-diphosphonato-1-propanol IUPAC Name: 3-[2-(4-bromoanilino)-4-methyl-1,3-thiazol-3-ium-3-yl]-1,1-diphosphonatopropan-1-ol Traditional Name: 3-[2-(4-bromoanilino)-4-methyl-thiazol-3-ium-3-yl]-1,1-diphosphonato-propan-1-ol Formula: C13H14BrN2O7P2S-3 MolecularWeight: 484.175982

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=[N+]1CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])NC2=CC=C(C=C2)Br

Isomeric SMILES

CC1=CSC(=[N+]1CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])NC2=CC=C(C=C2)Br

InChI

InChI=1S/C13H17BrN2O7P2S/c1-9-8-26-12(15-11-4-2-10(14)3-5-11)16(9)7-6-13(17,24(18,19)20)25(21,22)23/h2-5,8,17H,6-7H2,1H3,(H4,18,19,20,21,22,23)/p-3