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

Systemtic Name: 1-[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]pentan-1-one Openeye Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]pentan-1-one CAS Name: 1-[1-amino-1-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-1-iumyl]-1-pentanone IUPAC Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]pentan-1-one Traditional Name: 1-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]pentan-1-one Formula: C24H27N6O+ MolecularWeight: 415.51078

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H27N6O/c1-3-4-10-22(31)19-11-12-21-20(15-19)27-16-30(21,25)23-13-14-26-24(29-23)28-17(2)18-8-6-5-7-9-18/h5-9,11-17H,3-4,10,25H2,1-2H3,(H,26,28,29)/q+1