(phenylmethyl) 2-[[1-azanyl-6-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]pyrrolidine-1-carboxylate

Systemtic Name: (phenylmethyl) 2-[[1-azanyl-6-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]pyrrolidine-1-carboxylate Openeye Name: benzyl 2-[[1-amino-6-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]pyrrolidine-1-carboxylate CAS Name: 2-[[1-amino-6-methyl-1-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-1-iumyl]methyl]-1-pyrrolidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[[1-amino-6-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]pyrrolidine-1-carboxylate Traditional Name: 2-[[1-amino-6-methyl-1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-1-ium-5-yl]methyl]pyrrolidine-1-carboxylic acid benzyl ester Formula: C33H36N7O2+ MolecularWeight: 562.68464

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1CC3CCCN3C(=O)OCC4=CC=CC=C4)N=C[N+]2(C5=NC(=NC=C5)NC(C)C6=CC=CC=C6)N

Isomeric SMILES

CC1=CC2=C(C=C1CC3CCCN3C(=O)OCC4=CC=CC=C4)N=C[N+]2(C5=NC(=NC=C5)NC(C)C6=CC=CC=C6)N

InChI

InChI=1S/C33H36N7O2/c1-23-18-30-29(20-27(23)19-28-14-9-17-39(28)33(41)42-21-25-10-5-3-6-11-25)36-22-40(30,34)31-15-16-35-32(38-31)37-24(2)26-12-7-4-8-13-26/h3-8,10-13,15-16,18,20,22,24,28H,9,14,17,19,21,34H2,1-2H3,(H,35,37,38)/q+1