1-methyl-5H-pyrido[4,3-b]indol-2-ium-2-amine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 1-methyl-5H-pyrido[4,3-b]indol-2-ium-2-amine; 2,4,6-trimethylbenzenesulfonate Openeye Name: 1-methyl-5H-pyrido[4,3-b]indol-2-ium-2-amine; 2,4,6-trimethylbenzenesulfonate CAS Name: 1-methyl-5H-pyrido[4,3-b]indol-2-ium-2-amine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 1-methyl-5H-pyrido[4,3-b]indol-2-ium-2-amine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (1-methyl-5H-pyrid[4,3-b]indol-2-ium-2-yl)amine; 2,4,6-trimethylbesylate Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C=CC2=C1C3=CC=CC=C3N2)N

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C=CC2=C1C3=CC=CC=C3N2)N

InChI

InChI=1S/C12H11N3.C9H12O3S/c1-8-12-9-4-2-3-5-10(9)14-11(12)6-7-15(8)13;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-7H,13H2,1H3;4-5H,1-3H3,(H,10,11,12)