N-(3-azanyl-1H-isoindol-2-ium-2-yl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

Systemtic Name: N-(3-azanyl-1H-isoindol-2-ium-2-yl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide Openeye Name: N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide CAS Name: N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]benzamide IUPAC Name: N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide Traditional Name: N-(3-amino-1H-isoindol-2-ium-2-yl)-4-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]benzamide Formula: C22H22N5OS+ MolecularWeight: 404.50798

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)N[N+]3=C(C4=CC=CC=C4C3)N)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)N[N+]3=C(C4=CC=CC=C4C3)N)C

InChI

InChI=1S/C22H21N5OS/c1-14-11-15(2)25-22(24-14)29-13-16-7-9-17(10-8-16)21(28)26-27-12-18-5-3-4-6-19(18)20(27)23/h3-11,23H,12-13H2,1-2H3,(H,26,28)/p+1