3-(4-azanylbutyl)-2-[2-carboxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)benzoic acid

Systemtic Name: 3-(4-azanylbutyl)-2-[2-carboxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)benzoic acid Openeye Name: 3-(4-aminobutyl)-2-[2-carboxy-5-(1,1-dimethylhexyl)phenyl]sulfanyl-4-(1,1-dimethylhexyl)benzoic acid CAS Name: 3-(4-aminobutyl)-2-[[2-carboxy-5-(2-methylheptan-2-yl)phenyl]thio]-4-(2-methylheptan-2-yl)benzoic acid IUPAC Name: 3-(4-aminobutyl)-2-[2-carboxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)benzoic acid Traditional Name: 3-(4-aminobutyl)-2-[[2-carboxy-5-(1,1-dimethylhexyl)phenyl]thio]-4-(1,1-dimethylhexyl)benzoic acid Formula: C34H51NO4S MolecularWeight: 569.83804

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)(C)C1=CC(=C(C=C1)C(=O)O)SC2=C(C=CC(=C2CCCCN)C(C)(C)CCCCC)C(=O)O

Isomeric SMILES

CCCCCC(C)(C)C1=CC(=C(C=C1)C(=O)O)SC2=C(C=CC(=C2CCCCN)C(C)(C)CCCCC)C(=O)O

InChI

InChI=1S/C34H51NO4S/c1-7-9-12-20-33(3,4)24-16-17-26(31(36)37)29(23-24)40-30-25(15-11-14-22-35)28(19-18-27(30)32(38)39)34(5,6)21-13-10-8-2/h16-19,23H,7-15,20-22,35H2,1-6H3,(H,36,37)(H,38,39)