2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]-4-nitro-benzoic acid

Systemtic Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]-4-nitro-benzoic acid Openeye Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]-4-nitro-benzoic acid CAS Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]-4-imidazolyl]methylamino]-4-nitrobenzoic acid IUPAC Name: 2-[[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]methylamino]-4-nitrobenzoic acid Traditional Name: 2-[[2-butyl-3-(4-carboxybenzyl)imidazol-4-yl]methylamino]-4-nitro-benzoic acid Formula: C23H24N4O6 MolecularWeight: 452.45986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CNC3=C(C=CC(=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)CNC3=C(C=CC(=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C23H24N4O6/c1-2-3-4-21-25-13-18(26(21)14-15-5-7-16(8-6-15)22(28)29)12-24-20-11-17(27(32)33)9-10-19(20)23(30)31/h5-11,13,24H,2-4,12,14H2,1H3,(H,28,29)(H,30,31)