ethyl 2-[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]ethanoate

Systemtic Name: ethyl 2-[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]ethanoate Openeye Name: ethyl 2-[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]acetate CAS Name: 2-[[1-[2-(1-phenylethylamino)-4-pyrimidinyl]-1-benzimidazol-1-iumyl]amino]acetic acid ethyl ester IUPAC Name: ethyl 2-[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]acetate Traditional Name: 2-[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]acetic acid ethyl ester Formula: C23H25N6O2+ MolecularWeight: 417.4836

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN[N+]1(C=NC2=CC=CC=C21)C3=NC(=NC=C3)NC(C)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)CN[N+]1(C=NC2=CC=CC=C21)C3=NC(=NC=C3)NC(C)C4=CC=CC=C4

InChI

InChI=1S/C23H25N6O2/c1-3-31-22(30)15-26-29(16-25-19-11-7-8-12-20(19)29)21-13-14-24-23(28-21)27-17(2)18-9-5-4-6-10-18/h4-14,16-17,26H,3,15H2,1-2H3,(H,24,27,28)/q+1