3,5-dimethyl-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium-4-amine; naphthalene-2-sulfonate

Systemtic Name: 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium-4-amine; naphthalene-2-sulfonate Openeye Name: 3,5-dimethyl-1-(p-tolylmethyl)-1,2,4-triazol-4-ium-4-amine; naphthalene-2-sulfonate CAS Name: 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium-4-amine; 2-naphthalenesulfonate IUPAC Name: 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium-4-amine; naphthalene-2-sulfonate Traditional Name: [3,5-dimethyl-1-(4-methylbenzyl)-1,2,4-triazol-4-ium-4-yl]amine; naphthalene-2-sulfonate Formula: C22H24N4O3S MolecularWeight: 424.51596

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=[N+](C(=N2)C)N)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=[N+](C(=N2)C)N)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C12H17N4.C10H8O3S/c1-9-4-6-12(7-5-9)8-15-11(3)16(13)10(2)14-15;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h4-7H,8,13H2,1-3H3;1-7H,(H,11,12,13)/q+1;/p-1