4-methylbenzenesulfonate; (2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole

Systemtic Name: 4-methylbenzenesulfonate; (2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole Openeye Name: 4-methylbenzenesulfonate; 1,3,3-trimethyl-2-[(1E,3E,5E,7Z)-7-(1,3,3-trimethylindolin-2-ylidene)hepta-1,3,5-trienyl]indol-1-ium CAS Name: 4-methylbenzenesulfonate; (2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-2-indol-1-iumyl)hepta-2,4,6-trienylidene]indole IUPAC Name: 4-methylbenzenesulfonate; (2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole Traditional Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7Z)-7-(1,3,3-trimethylindolin-2-ylidene)hepta-1,3,5-trienyl]indol-1-ium tosylate Formula: C36H40N2O3S MolecularWeight: 580.7794

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=CC=C3C(C4=CC=CC=C4N3C)(C)C)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/C=C\3/C(C4=CC=CC=C4N3C)(C)C)C)C

InChI

InChI=1S/C29H33N2.C7H8O3S/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-21H,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1