1-[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethanone

Systemtic Name: 1-[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethanone Openeye Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethanone CAS Name: 1-[1-amino-1-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-1-iumyl]ethanone IUPAC Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethanone Traditional Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethanone Formula: C21H21N6O+ MolecularWeight: 373.43104

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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)C)N

Isomeric SMILES

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

InChI

InChI=1S/C21H21N6O/c1-14(16-6-4-3-5-7-16)25-21-23-11-10-20(26-21)27(22)13-24-18-12-17(15(2)28)8-9-19(18)27/h3-14H,22H2,1-2H3,(H,23,25,26)/q+1