isoquinolin-2-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: isoquinolin-2-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate Openeye Name: isoquinolin-2-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate CAS Name: isoquinolin-2-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate IUPAC Name: isoquinolin-2-ium-2,3-diamine; 2,4,6-trimethylbenzenesulfonate Traditional Name: (2-aminoisoquinolin-2-ium-3-yl)amine; 2,4,6-trimethylbesylate Formula: C18H21N3O3S MolecularWeight: 360.436049

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC=C2C=[N+](C(=CC2=C1)[15NH2])N

InChI

InChI=1S/C9H9N3.C9H12O3S/c10-9-5-7-3-1-2-4-8(7)6-12(9)11;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h1-6,10H,11H2;4-5H,1-3H3,(H,10,11,12)/i10+1;