3-(3-azanyl-2-methyl-perimidin-1-ium-1-yl)propanenitrile; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 3-(3-azanyl-2-methyl-perimidin-1-ium-1-yl)propanenitrile; 2,4,6-trimethylbenzenesulfonate Openeye Name: 3-(3-amino-2-methyl-perimidin-1-ium-1-yl)propanenitrile; 2,4,6-trimethylbenzenesulfonate CAS Name: 3-(3-amino-2-methyl-1-perimidin-1-iumyl)propanenitrile; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 3-(3-amino-2-methylperimidin-1-ium-1-yl)propanenitrile; 2,4,6-trimethylbenzenesulfonate Traditional Name: 3-(3-amino-2-methyl-perimidin-1-ium-1-yl)propionitrile; 2,4,6-trimethylbesylate Formula: C24H26N4O3S MolecularWeight: 450.55324

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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=CC3=C2C(=CC=C3)N1N)CCC#N

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC1=[N+](C2=CC=CC3=C2C(=CC=C3)N1N)CCC#N

InChI

InChI=1S/C15H15N4.C9H12O3S/c1-11-18(10-4-9-16)13-7-2-5-12-6-3-8-14(15(12)13)19(11)17;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-3,5-8H,4,10,17H2,1H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1