tert-butyl 2-[4-[[[5-(1-butanoyl-1-methyl-benzimidazol-1-ium-2-yl)-2-nitro-phenyl]amino]methyl]phenyl]benzoate

Systemtic Name: tert-butyl 2-[4-[[[5-(1-butanoyl-1-methyl-benzimidazol-1-ium-2-yl)-2-nitro-phenyl]amino]methyl]phenyl]benzoate Openeye Name: tert-butyl 2-[4-[[5-(1-butanoyl-1-methyl-benzimidazol-1-ium-2-yl)-2-nitro-anilino]methyl]phenyl]benzoate CAS Name: 2-[4-[[5-[1-methyl-1-(1-oxobutyl)-2-benzimidazol-1-iumyl]-2-nitroanilino]methyl]phenyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-[[5-(1-butanoyl-1-methylbenzimidazol-1-ium-2-yl)-2-nitroanilino]methyl]phenyl]benzoate Traditional Name: 2-[4-[[5-(1-butyryl-1-methyl-benzimidazol-1-ium-2-yl)-2-nitro-anilino]methyl]phenyl]benzoic acid tert-butyl ester Formula: C36H37N4O5+ MolecularWeight: 605.70278

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)[N+]1(C2=CC=CC=C2N=C1C3=CC(=C(C=C3)[N+](=O)[O-])NCC4=CC=C(C=C4)C5=CC=CC=C5C(=O)OC(C)(C)C)C

Isomeric SMILES

CCCC(=O)[N+]1(C2=CC=CC=C2N=C1C3=CC(=C(C=C3)[N+](=O)[O-])NCC4=CC=C(C=C4)C5=CC=CC=C5C(=O)OC(C)(C)C)C

InChI

InChI=1S/C36H37N4O5/c1-6-11-33(41)40(5)32-15-10-9-14-29(32)38-34(40)26-20-21-31(39(43)44)30(22-26)37-23-24-16-18-25(19-17-24)27-12-7-8-13-28(27)35(42)45-36(2,3)4/h7-10,12-22,37H,6,11,23H2,1-5H3/q+1