1-[(4-chlorophenyl)methyl]-1-[(2-ethenylphenyl)methyl]azepan-1-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-[(4-chlorophenyl)methyl]-1-[(2-ethenylphenyl)methyl]azepan-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-[(4-chlorophenyl)methyl]-1-[(2-vinylphenyl)methyl]azepan-1-ium; 4-methylbenzenesulfonate CAS Name: 1-[(4-chlorophenyl)methyl]-1-[(2-ethenylphenyl)methyl]azepan-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-[(4-chlorophenyl)methyl]-1-[(2-ethenylphenyl)methyl]azepan-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-(4-chlorobenzyl)-1-(2-vinylbenzyl)azepan-1-ium tosylate Formula: C29H34ClNO3S MolecularWeight: 512.10316

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C=CC1=CC=CC=C1C[N+]2(CCCCCC2)CC3=CC=C(C=C3)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C=CC1=CC=CC=C1C[N+]2(CCCCCC2)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H27ClN.C7H8O3S/c1-2-20-9-5-6-10-21(20)18-24(15-7-3-4-8-16-24)17-19-11-13-22(23)14-12-19;1-6-2-4-7(5-3-6)11(8,9)10/h2,5-6,9-14H,1,3-4,7-8,15-18H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1