1H-pyrrolo[2,3-b]pyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 1H-pyrrolo[2,3-b]pyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate Openeye Name: 1H-pyrrolo[2,3-b]pyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate CAS Name: 1H-pyrrolo[2,3-b]pyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 1H-pyrrolo[2,3-b]pyridin-1-ium-1-amine; 2,4,6-trimethylbenzenesulfonate Traditional Name: 1H-pyrrolo[2,3-b]pyridin-1-ium-1-ylamine; 2,4,6-trimethylbesylate Formula: C16H19N3O3S MolecularWeight: 333.40536

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC2=C(N=C1)[NH+](C=C2)N

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC2=C(N=C1)[NH+](C=C2)N

InChI

InChI=1S/C9H12O3S.C7H7N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-10-5-3-6-2-1-4-9-7(6)10/h4-5H,1-3H3,(H,10,11,12);1-5H,8H2