4-(cyclohexylmethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium; 4-methylbenzenesulfonate

Systemtic Name: 4-(cyclohexylmethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium; 4-methylbenzenesulfonate Openeye Name: 4-(cyclohexylmethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium; 4-methylbenzenesulfonate CAS Name: 4-(cyclohexylmethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium; 4-methylbenzenesulfonate IUPAC Name: 4-(cyclohexylmethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazol-4-ium; 4-methylbenzenesulfonate Traditional Name: 4-(cyclohexylmethyl)-1-mesityl-1,2,4-triazol-4-ium tosylate Formula: C25H33N3O3S MolecularWeight: 455.61282

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC(=C(C(=C1)C)N2C=[N+](C=N2)CC3CCCCC3)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC(=C(C(=C1)C)N2C=[N+](C=N2)CC3CCCCC3)C

InChI

InChI=1S/C18H26N3.C7H8O3S/c1-14-9-15(2)18(16(3)10-14)21-13-20(12-19-21)11-17-7-5-4-6-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,12-13,17H,4-8,11H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1