9,10-diethyl-7-methyl-pyridazino[1,6-a]perimidin-12-ium; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 9,10-diethyl-7-methyl-pyridazino[1,6-a]perimidin-12-ium; 2,4,6-trimethylbenzenesulfonate Openeye Name: 9,10-diethyl-7-methyl-pyridazino[1,6-a]perimidin-12-ium; 2,4,6-trimethylbenzenesulfonate CAS Name: 9,10-diethyl-7-methylpyridazino[1,6-a]perimidin-12-ium; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 9,10-diethyl-7-methylpyridazino[1,6-a]perimidin-12-ium; 2,4,6-trimethylbenzenesulfonate Traditional Name: 9,10-diethyl-7-methyl-pyridazino[1,6-a]perimidin-12-ium; 2,4,6-trimethylbesylate Formula: C28H31N3O3S MolecularWeight: 489.62904

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=[N+](C3=CC=CC4=C3C(=CC=C4)N2C)N=C1CC.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCC1=CC2=[N+](C3=CC=CC4=C3C(=CC=C4)N2C)N=C1CC.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C19H20N3.C9H12O3S/c1-4-13-12-18-21(3)16-10-6-8-14-9-7-11-17(19(14)16)22(18)20-15(13)5-2;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h6-12H,4-5H2,1-3H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1