8-imidazol-1-yl-2-[(2-sulfophenyl)carbonylamino]octanoic acid

Systemtic Name: 8-imidazol-1-yl-2-[(2-sulfophenyl)carbonylamino]octanoic acid Openeye Name: 8-imidazol-1-yl-2-[(2-sulfobenzoyl)amino]octanoic acid CAS Name: 8-(1-imidazolyl)-2-[[oxo-(2-sulfophenyl)methyl]amino]octanoic acid IUPAC Name: 8-imidazol-1-yl-2-[(2-sulfobenzoyl)amino]octanoic acid Traditional Name: 8-imidazol-1-yl-2-[(2-sulfobenzoyl)amino]caprylic acid Formula: C18H23N3O6S MolecularWeight: 409.45672

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NC(CCCCCCN2C=CN=C2)C(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NC(CCCCCCN2C=CN=C2)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H23N3O6S/c22-17(14-7-4-5-9-16(14)28(25,26)27)20-15(18(23)24)8-3-1-2-6-11-21-12-10-19-13-21/h4-5,7,9-10,12-13,15H,1-3,6,8,11H2,(H,20,22)(H,23,24)(H,25,26,27)