4-[[5-[bis(2-carboxyethylsulfanyl)methyl]-2-butyl-imidazol-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[5-[bis(2-carboxyethylsulfanyl)methyl]-2-butyl-imidazol-1-yl]methyl]benzoic acid Openeye Name: 4-[[5-[bis(2-carboxyethylsulfanyl)methyl]-2-butyl-imidazol-1-yl]methyl]benzoic acid CAS Name: 4-[[5-[bis(2-carboxyethylthio)methyl]-2-butyl-1-imidazolyl]methyl]benzoic acid IUPAC Name: 4-[[5-[bis(2-carboxyethylsulfanyl)methyl]-2-butylimidazol-1-yl]methyl]benzoic acid Traditional Name: 4-[[5-[bis(2-carboxyethylthio)methyl]-2-butyl-imidazol-1-yl]methyl]benzoic acid Formula: C22H28N2O6S2 MolecularWeight: 480.59752

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C(SCCC(=O)O)SCCC(=O)O

Isomeric SMILES

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C(SCCC(=O)O)SCCC(=O)O

InChI

InChI=1S/C22H28N2O6S2/c1-2-3-4-18-23-13-17(22(31-11-9-19(25)26)32-12-10-20(27)28)24(18)14-15-5-7-16(8-6-15)21(29)30/h5-8,13,22H,2-4,9-12,14H2,1H3,(H,25,26)(H,27,28)(H,29,30)