2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-4-(2-sulfanylethylcarbamoyl)benzoic acid

Systemtic Name: 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-4-(2-sulfanylethylcarbamoyl)benzoic acid Openeye Name: 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-4-(2-sulfanylethylcarbamoyl)benzoic acid CAS Name: 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-4-[(2-mercaptoethylamino)-oxomethyl]benzoic acid IUPAC Name: 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-4-(2-sulfanylethylcarbamoyl)benzoic acid Traditional Name: 2-[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-4-(2-mercaptoethylcarbamoyl)benzoic acid Formula: C27H29N3O4S MolecularWeight: 491.60186

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)N(C)C)C4=C(C=CC(=C4)C(=O)NCCS)C(=O)O

Isomeric SMILES

CN(C)C1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)N(C)C)C4=C(C=CC(=C4)C(=O)NCCS)C(=O)O

InChI

InChI=1S/C27H29N3O4S/c1-29(2)17-6-9-20-23(14-17)34-24-15-18(30(3)4)7-10-21(24)25(20)22-13-16(26(31)28-11-12-35)5-8-19(22)27(32)33/h5-10,13-15,25,35H,11-12H2,1-4H3,(H,28,31)(H,32,33)