ethyl 1-(1H-benzimidazol-2-ylamino)-4-(furan-2-ylmethyl)azepan-1-ium-1-carboxylate

Systemtic Name: ethyl 1-(1H-benzimidazol-2-ylamino)-4-(furan-2-ylmethyl)azepan-1-ium-1-carboxylate Openeye Name: ethyl 1-(1H-benzimidazol-2-ylamino)-4-(2-furylmethyl)azepan-1-ium-1-carboxylate CAS Name: 1-(1H-benzimidazol-2-ylamino)-4-(2-furanylmethyl)-1-azepan-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-(1H-benzimidazol-2-ylamino)-4-(furan-2-ylmethyl)azepan-1-ium-1-carboxylate Traditional Name: 1-(1H-benzimidazol-2-ylamino)-4-(2-furfuryl)azepan-1-ium-1-carboxylic acid ethyl ester Formula: C21H27N4O3+ MolecularWeight: 383.46408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)[N+]1(CCCC(CC1)CC2=CC=CO2)NC3=NC4=CC=CC=C4N3

Isomeric SMILES

CCOC(=O)[N+]1(CCCC(CC1)CC2=CC=CO2)NC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C21H27N4O3/c1-2-27-21(26)25(24-20-22-18-9-3-4-10-19(18)23-20)12-5-7-16(11-13-25)15-17-8-6-14-28-17/h3-4,6,8-10,14,16H,2,5,7,11-13,15H2,1H3,(H2,22,23,24)/q+1