tert-butyl carbamate; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]ethanamide

Systemtic Name: tert-butyl carbamate; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]ethanamide Openeye Name: tert-butyl carbamate; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]acetamide CAS Name: carbamic acid tert-butyl ester; N-[1-[2-(1-phenylethylamino)-4-pyrimidinyl]-1-benzimidazol-1-iumyl]acetamide IUPAC Name: tert-butyl carbamate; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]acetamide Traditional Name: carbamic acid tert-butyl ester; N-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-1-yl]acetamide Formula: C26H32N7O3+ MolecularWeight: 490.57738

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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)NC(=O)C.CC(C)(C)OC(=O)N

Isomeric SMILES

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

InChI

InChI=1S/C21H20N6O.C5H11NO2/c1-15(17-8-4-3-5-9-17)24-21-22-13-12-20(25-21)27(26-16(2)28)14-23-18-10-6-7-11-19(18)27;1-5(2,3)8-4(6)7/h3-15H,1-2H3,(H-,22,24,25,26,28);1-3H3,(H2,6,7)/p+1