tert-butyl N-[2-[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethyl]carbamate

Systemtic Name: tert-butyl N-[2-[1-azanyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethyl]carbamate Openeye Name: tert-butyl N-[2-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethyl]carbamate CAS Name: N-[2-[1-amino-1-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-1-iumyl]ethyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[2-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethyl]carbamate Traditional Name: N-[2-[1-amino-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]ethyl]carbamic acid tert-butyl ester Formula: C26H32N7O2+ MolecularWeight: 474.57798

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=CC(=C4)CCNC(=O)OC(C)(C)C)N

Isomeric SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=CC(=C4)CCNC(=O)OC(C)(C)C)N

InChI

InChI=1S/C26H31N7O2/c1-18(20-8-6-5-7-9-20)31-24-28-15-13-23(32-24)33(27)17-30-21-16-19(10-11-22(21)33)12-14-29-25(34)35-26(2,3)4/h5-11,13,15-18H,12,14,27H2,1-4H3,(H-,28,29,31,32,34)/p+1