4-chloranylbenzenesulfonate; 1-docosyl-5-iodanyl-2,3,3-trimethyl-1,2-dihydroindol-1-ium

Systemtic Name: 4-chloranylbenzenesulfonate; 1-docosyl-5-iodanyl-2,3,3-trimethyl-1,2-dihydroindol-1-ium Openeye Name: 4-chlorobenzenesulfonate; 1-docosyl-5-iodo-2,3,3-trimethyl-indolin-1-ium CAS Name: 4-chlorobenzenesulfonate; 1-docosyl-5-iodo-2,3,3-trimethyl-1,2-dihydroindol-1-ium IUPAC Name: 4-chlorobenzenesulfonate; 1-docosyl-5-iodo-2,3,3-trimethyl-1,2-dihydroindol-1-ium Traditional Name: 1-behenyl-5-iodo-2,3,3-trimethyl-indolin-1-ium; 4-chlorobesylate Formula: C39H63ClINO3S MolecularWeight: 788.34489

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC[NH+]1C(C(C2=C1C=CC(=C2)I)(C)C)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC[NH+]1C(C(C2=C1C=CC(=C2)I)(C)C)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl

InChI

InChI=1S/C33H58IN.C6H5ClO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-35-29(2)33(3,4)31-28-30(34)25-26-32(31)35;7-5-1-3-6(4-2-5)11(8,9)10/h25-26,28-29H,5-24,27H2,1-4H3;1-4H,(H,8,9,10)