2,4,6-trimethylbenzenesulfonate; 2,4,6-trimethylpyrimidin-1-ium-1-amine

Systemtic Name: 2,4,6-trimethylbenzenesulfonate; 2,4,6-trimethylpyrimidin-1-ium-1-amine Openeye Name: 2,4,6-trimethylbenzenesulfonate; 2,4,6-trimethylpyrimidin-1-ium-1-amine CAS Name: 2,4,6-trimethylbenzenesulfonate; 2,4,6-trimethyl-1-pyrimidin-1-iumamine IUPAC Name: 2,4,6-trimethylbenzenesulfonate; 2,4,6-trimethylpyrimidin-1-ium-1-amine Traditional Name: 2,4,6-trimethylbesylate; (2,4,6-trimethylpyrimidin-1-ium-1-yl)amine Formula: C16H23N3O3S MolecularWeight: 337.43712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=CC(=[N+](C(=N1)C)N)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=CC(=[N+](C(=N1)C)N)C

InChI

InChI=1S/C9H12O3S.C7H12N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-5-4-6(2)10(8)7(3)9-5/h4-5H,1-3H3,(H,10,11,12);4H,8H2,1-3H3/q;+1/p-1