2-methyl-3-pent-4-ynyl-benzimidazol-3-ium-1-amine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 2-methyl-3-pent-4-ynyl-benzimidazol-3-ium-1-amine; 2,4,6-trimethylbenzenesulfonate Openeye Name: 2-methyl-3-pent-4-ynyl-benzimidazol-3-ium-1-amine; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-methyl-3-pent-4-ynyl-1-benzimidazol-3-iumamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 2-methyl-3-pent-4-ynylbenzimidazol-3-ium-1-amine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (2-methyl-3-pent-4-ynyl-benzimidazol-3-ium-1-yl)amine; 2,4,6-trimethylbesylate Formula: C22H27N3O3S MolecularWeight: 413.53308

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C2=CC=CC=C2N1N)CCCC#C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C2=CC=CC=C2N1N)CCCC#C

InChI

InChI=1S/C13H16N3.C9H12O3S/c1-3-4-7-10-15-11(2)16(14)13-9-6-5-8-12(13)15;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1,5-6,8-9H,4,7,10,14H2,2H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1