1-[2-(hydroxymethyl)-3H-benzimidazol-1-ium-1-yl]-3-(4-nitrophenoxy)propan-2-ol

Systemtic Name: 1-[2-(hydroxymethyl)-3H-benzimidazol-1-ium-1-yl]-3-(4-nitrophenoxy)propan-2-ol Openeye Name: 1-[2-(hydroxymethyl)-3H-benzimidazol-1-ium-1-yl]-3-(4-nitrophenoxy)propan-2-ol CAS Name: 1-[2-(hydroxymethyl)-3H-benzimidazol-1-ium-1-yl]-3-(4-nitrophenoxy)-2-propanol IUPAC Name: 1-[2-(hydroxymethyl)-3H-benzimidazol-1-ium-1-yl]-3-(4-nitrophenoxy)propan-2-ol Traditional Name: 1-(2-methylol-3H-benzimidazol-1-ium-1-yl)-3-(4-nitrophenoxy)propan-2-ol Formula: C17H18N3O5+ MolecularWeight: 344.34192

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)NC(=[N+]2CC(COC3=CC=C(C=C3)[N+](=O)[O-])O)CO

Isomeric SMILES

C1=CC=C2C(=C1)NC(=[N+]2CC(COC3=CC=C(C=C3)[N+](=O)[O-])O)CO

InChI

InChI=1S/C17H17N3O5/c21-10-17-18-15-3-1-2-4-16(15)19(17)9-13(22)11-25-14-7-5-12(6-8-14)20(23)24/h1-8,13,21-22H,9-11H2/p+1