N-ethylethanamine; N-methylmethanamine; 1-methyl-3-[(E)-3-(4-methylphenyl)sulfonyl-1,3-diphenyl-prop-1-enyl]-1-octyl-indol-1-ium

Systemtic Name: N-ethylethanamine; N-methylmethanamine; 1-methyl-3-[(E)-3-(4-methylphenyl)sulfonyl-1,3-diphenyl-prop-1-enyl]-1-octyl-indol-1-ium Openeye Name: 3-[(E)-1,3-diphenyl-3-(p-tolylsulfonyl)prop-1-enyl]-1-methyl-1-octyl-indol-1-ium; N-ethylethanamine; N-methylmethanamine CAS Name: N-ethylethanamine; N-methylmethanamine; 1-methyl-3-[(E)-3-(4-methylphenyl)sulfonyl-1,3-diphenylprop-1-enyl]-1-octylindol-1-ium IUPAC Name: N-ethylethanamine; N-methylmethanamine; 1-methyl-3-[(E)-3-(4-methylphenyl)sulfonyl-1,3-diphenylprop-1-enyl]-1-octylindol-1-ium Traditional Name: diethylamine; dimethylamine; 3-[(E)-1,3-diphenyl-3-tosyl-prop-1-enyl]-1-methyl-1-octyl-indol-1-ium Formula: C45H62N3O2S+ MolecularWeight: 709.05768

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+]1(C=C(C2=CC=CC=C21)C(=CC(C3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C)C5=CC=CC=C5)C.CCNCC.CNC

Isomeric SMILES

CCCCCCCC[N+]1(C=C(C2=CC=CC=C21)/C(=C/C(C3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C)/C5=CC=CC=C5)C.CCNCC.CNC

InChI

InChI=1S/C39H44NO2S.C4H11N.C2H7N/c1-4-5-6-7-8-17-28-40(3)30-37(35-22-15-16-23-38(35)40)36(32-18-11-9-12-19-32)29-39(33-20-13-10-14-21-33)43(41,42)34-26-24-31(2)25-27-34;1-3-5-4-2;1-3-2/h9-16,18-27,29-30,39H,4-8,17,28H2,1-3H3;5H,3-4H2,1-2H3;3H,1-2H3/q+1;;/b36-29+;;