3-[1-[aminocarbonyl(oxan-2-yl)amino]-2-butyl-benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid

Systemtic Name: 3-[1-[aminocarbonyl(oxan-2-yl)amino]-2-butyl-benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Openeye Name: 3-[2-butyl-1-[carbamoyl(tetrahydropyran-2-yl)amino]benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid CAS Name: 3-[2-butyl-1-[carbamoyl(2-oxanyl)amino]-1-benzimidazol-1-iumyl]-2-methyl-6-phenylbenzoic acid IUPAC Name: 3-[2-butyl-1-[carbamoyl(oxan-2-yl)amino]benzimidazol-1-ium-1-yl]-2-methyl-6-phenylbenzoic acid Traditional Name: 3-[2-butyl-1-[carbamoyl(tetrahydropyran-2-yl)amino]benzimidazol-1-ium-1-yl]-2-methyl-6-phenyl-benzoic acid Formula: C31H35N4O4+ MolecularWeight: 527.634

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=CC=CC=C2[N+]1(C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)N(C5CCCCO5)C(=O)N

Isomeric SMILES

CCCCC1=NC2=CC=CC=C2[N+]1(C3=C(C(=C(C=C3)C4=CC=CC=C4)C(=O)O)C)N(C5CCCCO5)C(=O)N

InChI

InChI=1S/C31H34N4O4/c1-3-4-16-27-33-24-14-8-9-15-26(24)35(27,34(31(32)38)28-17-10-11-20-39-28)25-19-18-23(22-12-6-5-7-13-22)29(21(25)2)30(36)37/h5-9,12-15,18-19,28H,3-4,10-11,16-17,20H2,1-2H3,(H2-,32,36,37,38)/p+1