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(phenylmethyl) 2-[[3-azanyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-3-ium-5-yl]methyl]pyrrolidine-1-carboxylate

(phenylmethyl) 2-[[3-azanyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-3-ium-5-yl]methyl]pyrrolidine-1-carboxylate

Systemtic Name:(phenylmethyl) 2-[[3-azanyl-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-3-ium-5-yl]methyl]pyrrolidine-1-carboxylate
Openeye Name:benzyl 2-[[3-amino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-3-ium-5-yl]methyl]pyrrolidine-1-carboxylate
CAS Name:2-[[3-amino-3-[2-(1-phenylethylamino)-4-pyrimidinyl]-5-benzimidazol-3-iumyl]methyl]-1-pyrrolidinecarboxylic acid (phenylmethyl) ester
IUPAC Name:benzyl 2-[[3-amino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-3-ium-5-yl]methyl]pyrrolidine-1-carboxylate
Traditional Name:2-[[3-amino-3-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-3-ium-5-yl]methyl]pyrrolidine-1-carboxylic acid benzyl ester
Formula: C32H34N7O2+
MolecularWeight: 548.65806
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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=C(C=C4)CC5CCCN5C(=O)OCC6=CC=CC=C6)N


Isomeric SMILES

CC(C1=CC=CC=C1)NC2=NC=CC(=N2)[N+]3(C=NC4=C3C=C(C=C4)CC5CCCN5C(=O)OCC6=CC=CC=C6)N


InChI

InChI=1S/C32H34N7O2/c1-23(26-11-6-3-7-12-26)36-31-34-17-16-30(37-31)39(33)22-35-28-15-14-25(20-29(28)39)19-27-13-8-18-38(27)32(40)41-21-24-9-4-2-5-10-24/h2-7,9-12,14-17,20,22-23,27H,8,13,18-19,21,33H2,1H3,(H,34,36,37)/q+1


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