2-[4-[[1-methyl-4-(3-oxidanylidenebutan-2-ylcarbamoyl)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate

Systemtic Name: 2-[4-[[1-methyl-4-(3-oxidanylidenebutan-2-ylcarbamoyl)-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Openeye Name: 2-[4-[[1-methyl-4-[(1-methyl-2-oxo-propyl)carbamoyl]-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate CAS Name: 2-[4-[[1-methyl-4-[oxo-(3-oxobutan-2-ylamino)methyl]-2-propyl-1-benzimidazol-1-iumyl]methyl]phenyl]benzoate IUPAC Name: 2-[4-[[1-methyl-4-(3-oxobutan-2-ylcarbamoyl)-2-propylbenzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Traditional Name: 2-[4-[[4-[(2-keto-1-methyl-propyl)carbamoyl]-1-methyl-2-propyl-benzimidazol-1-ium-1-yl]methyl]phenyl]benzoate Formula: C30H31N3O4 MolecularWeight: 497.58484

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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-])C(=O)NC(C)C(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C30H31N3O4/c1-5-9-27-32-28-25(29(35)31-19(2)20(3)34)12-8-13-26(28)33(27,4)18-21-14-16-22(17-15-21)23-10-6-7-11-24(23)30(36)37/h6-8,10-17,19H,5,9,18H2,1-4H3,(H-,31,35,36,37)