acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid

C42H37F4N4O6+ — CID 16745857

IUPACacetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid
SMILESCC(=O)O.COc1ccc(Cn2c(-c3ccc(OC)cc3)[n+](CCCn3c(-c4ccc(F)cc4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C40H32F4N4O4.C2H4O2/c1-51-31-14-4-25(5-15-31)24-48-36-22-28(39(49)50)10-18-35(36)47(38(48)27-8-16-32(52-2)17-9-27)21-3-20-46-34-19-11-29(40(42,43)44)23-33(34)45-37(46)26-6-12-30(41)13-7-26;1-2(3)4/h4-19,22-23H,3,20-21,24H2,1-2H3;1H3,(H,3,4)/p+1
InChIKeyXYAXZHFURZCYNQ-UHFFFAOYSA-O
MW769.77 g/mol
LogP8.72
Rot. Bonds11

About acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid

acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid (PubChem CID 16745857) has the molecular formula C42H37F4N4O6+ and a molecular weight of 769.77 g/mol. Its IUPAC name is acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid
PubChem CID16745857
Molecular FormulaC42H37F4N4O6+
Molecular Weight769.77 g/mol
Exact Mass769.26
IUPAC Nameacetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid
SMILESCC(=O)O.COc1ccc(Cn2c(-c3ccc(OC)cc3)[n+](CCCn3c(-c4ccc(F)cc4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C40H32F4N4O4.C2H4O2/c1-51-31-14-4-25(5-15-31)24-48-36-22-28(39(49)50)10-18-35(36)47(38(48)27-8-16-32(52-2)17-9-27)21-3-20-46-34-19-11-29(40(42,43)44)23-33(34)45-37(46)26-6-12-30(41)13-7-26;1-2(3)4/h4-19,22-23H,3,20-21,24H2,1-2H3;1H3,(H,3,4)/p+1
InChIKeyXYAXZHFURZCYNQ-UHFFFAOYSA-O
XLogP8.72
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.77
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?
The IUPAC name of acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid (CID 16745857) is acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid.
What is the SMILES notation for acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?
The canonical SMILES for acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid is CC(=O)O.COc1ccc(Cn2c(-c3ccc(OC)cc3)[n+](CCCn3c(-c4ccc(F)cc4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?
The InChIKey is XYAXZHFURZCYNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H32F4N4O4.C2H4O2/c1-51-31-14-4-25(5-15-31)24-48-36-22-28(39(49)50)10-18-35(36)47(38(48)27-8-16-32(52-2)17-9-27)21-3-20-46-34-19-11-29(40(42,43)44)23-33(34)45-37(46)26-6-12-30(41)13-7-26;1-2(3)4/h4-19,22-23H,3,20-21,24H2,1-2H3;1H3,(H,3,4)/p+1.
What are the key properties of acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?
acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid has a molecular weight of 769.77 g/mol, XLogP of 8.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[3-[2-(4-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid is sourced from PubChem (CID 16745857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).