3,4,5-tris(4-sulfoisoquinolin-3-yl)-2H-pyridine-1,2,6-trisulfonic acid

Systemtic Name: 3,4,5-tris(4-sulfoisoquinolin-3-yl)-2H-pyridine-1,2,6-trisulfonic acid Openeye Name: 3,4,5-tris(4-sulfo-3-isoquinolyl)-2H-pyridine-1,2,6-trisulfonic acid CAS Name: 3,4,5-tris(4-sulfo-3-isoquinolinyl)-2H-pyridine-1,2,6-trisulfonic acid IUPAC Name: 3,4,5-tris(4-sulfoisoquinolin-3-yl)-2H-pyridine-1,2,6-trisulfonic acid Traditional Name: 3,4,5-tris(4-sulfo-3-isoquinolyl)-2H-pyridine-1,2,6-trisulfonic acid Formula: C32H22N4O18S6 MolecularWeight: 942.92308

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=NC(=C2S(=O)(=O)O)C3=C(C(=C(N(C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C4=C(C5=CC=CC=C5C=N4)S(=O)(=O)O)C6=C(C7=CC=CC=C7C=N6)S(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=NC(=C2S(=O)(=O)O)C3=C(C(=C(N(C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C4=C(C5=CC=CC=C5C=N4)S(=O)(=O)O)C6=C(C7=CC=CC=C7C=N6)S(=O)(=O)O

InChI

InChI=1S/C32H22N4O18S6/c37-55(38,39)28-19-10-4-1-7-16(19)13-33-25(28)22-23(26-29(56(40,41)42)20-11-5-2-8-17(20)14-34-26)31(58(46,47)48)36(60(52,53)54)32(59(49,50)51)24(22)27-30(57(43,44)45)21-12-6-3-9-18(21)15-35-27/h1-15,31H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)