1-azanyl-N-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-carboxamide

Systemtic Name: 1-azanyl-N-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-carboxamide Openeye Name: 1-amino-N-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-carboxamide CAS Name: 1-amino-N-methyl-1-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-1-iumcarboxamide IUPAC Name: 1-amino-N-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-carboxamide Traditional Name: 1-amino-N-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-carboxamide Formula: C21H22N7O+ MolecularWeight: 388.44568

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=CC(=C4)C(=O)NC)N

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=CC(=C4)C(=O)NC)N

InChI

InChI=1S/C21H21N7O/c1-14(15-6-4-3-5-7-15)26-21-24-11-10-19(27-21)28(22)13-25-17-12-16(20(29)23-2)8-9-18(17)28/h3-14H,22H2,1-2H3,(H-,23,24,26,27,29)/p+1