2-[4-[[4-[1-(2-azanyl-2-oxidanylidene-ethyl)imidazol-4-yl]-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate

Systemtic Name: 2-[4-[[4-[1-(2-azanyl-2-oxidanylidene-ethyl)imidazol-4-yl]-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Openeye Name: 2-[4-[[4-[1-(2-amino-2-oxo-ethyl)imidazol-4-yl]-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate CAS Name: 2-[4-[[4-[1-(2-amino-2-oxoethyl)-4-imidazolyl]-1-methyl-2-propyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoate IUPAC Name: 2-[4-[[4-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-1-methyl-2-propylbenzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Traditional Name: 2-[4-[[4-[1-(2-amino-2-keto-ethyl)imidazol-4-yl]-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Formula: C30H29N5O3 MolecularWeight: 507.58296

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)[O-])C5=CN(C=N5)CC(=O)N

Isomeric SMILES

CCCC1=NC2=C(C=CC=C2[N+]1(C)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)[O-])C5=CN(C=N5)CC(=O)N

InChI

InChI=1S/C30H29N5O3/c1-3-7-28-33-29-24(25-16-34(19-32-25)17-27(31)36)10-6-11-26(29)35(28,2)18-20-12-14-21(15-13-20)22-8-4-5-9-23(22)30(37)38/h4-6,8-16,19H,3,7,17-18H2,1-2H3,(H2-,31,36,37,38)