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

Systemtic Name: 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-4-(hexylcarbamoyl)benzoic acid Openeye Name: 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-4-(hexylcarbamoyl)benzoic acid CAS Name: 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-4-[(hexylamino)-oxomethyl]benzoic acid IUPAC Name: 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-4-(hexylcarbamoyl)benzoic acid Traditional Name: 2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-4-(hexylcarbamoyl)benzoic acid Formula: C31H37N3O4 MolecularWeight: 515.64318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(C=C3OC4=C2C=CC(=C4)N(C)C)N(C)C

Isomeric SMILES

CCCCCCNC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(C=C3OC4=C2C=CC(=C4)N(C)C)N(C)C

InChI

InChI=1S/C31H37N3O4/c1-6-7-8-9-16-32-30(35)20-10-13-23(31(36)37)26(17-20)29-24-14-11-21(33(2)3)18-27(24)38-28-19-22(34(4)5)12-15-25(28)29/h10-15,17-19,21H,6-9,16H2,1-5H3,(H,32,35)(H,36,37)