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

Systemtic Name: tert-butyl 2-[[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]amino]ethanoate Openeye Name: tert-butyl 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 tert-butyl ester IUPAC Name: tert-butyl 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 tert-butyl ester Formula: C25H29N6O2+ MolecularWeight: 445.53676

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=CC=CC=C43)NCC(=O)OC(C)(C)C

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=CC=CC=C43)NCC(=O)OC(C)(C)C

InChI

InChI=1S/C25H29N6O2/c1-18(19-10-6-5-7-11-19)29-24-26-15-14-22(30-24)31(28-16-23(32)33-25(2,3)4)17-27-20-12-8-9-13-21(20)31/h5-15,17-18,28H,16H2,1-4H3,(H,26,29,30)/q+1