4-methylbenzenesulfonate; 2,3,3-trimethyl-1-propyl-benzo[e]indol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-propyl-benzo[e]indol-3-ium Openeye Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-propyl-benzo[e]indol-3-ium CAS Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-propylbenzo[e]indol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-propylbenzo[e]indol-3-ium Traditional Name: 2,3,3-trimethyl-1-propyl-benz[e]indol-3-ium tosylate Formula: C25H29NO3S MolecularWeight: 423.56766

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C18H22N.C7H8O3S/c1-5-8-15-13(2)19(3,4)17-12-11-14-9-6-7-10-16(14)18(15)17;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9-12H,5,8H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1