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

Systemtic Name: 1-[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]butan-1-one Openeye Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]butan-1-one CAS Name: 1-[1-amino-1-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-1-iumyl]-1-butanone IUPAC Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]butan-1-one Traditional Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]butan-1-one Formula: C23H25N6O+ MolecularWeight: 401.4842

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC2=C(C=C1)[N+](C=N2)(C3=NC(=NC=C3)NC(C)C4=CC=CC=C4)N

Isomeric SMILES

CCCC(=O)C1=CC2=C(C=C1)[N+](C=N2)(C3=NC(=NC=C3)NC(C)C4=CC=CC=C4)N

InChI

InChI=1S/C23H25N6O/c1-3-7-21(30)18-10-11-20-19(14-18)26-15-29(20,24)22-12-13-25-23(28-22)27-16(2)17-8-5-4-6-9-17/h4-6,8-16H,3,7,24H2,1-2H3,(H,25,27,28)/q+1