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

C43H40F3N4O8+ — CID 135712454

IUPACacetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-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(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C41H35F3N4O6.C2H4O2/c1-52-30-12-5-25(6-13-30)24-48-35-21-28(40(50)51)9-16-34(35)47(39(48)26-7-14-31(53-2)15-8-26)20-4-19-46-33-17-11-29(41(42,43)44)23-32(33)45-38(46)27-10-18-36(49)37(22-27)54-3;1-2(3)4/h5-18,21-23H,4,19-20,24H2,1-3H3,(H-,45,49,50,51);1H3,(H,3,4)/p+1
InChIKeyZAVGJXVUOMOWAE-UHFFFAOYSA-O
MW797.81 g/mol
LogP8.29
Rot. Bonds12

About acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid (PubChem CID 135712454) has the molecular formula C43H40F3N4O8+ and a molecular weight of 797.81 g/mol. Its IUPAC name is acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid
PubChem CID135712454
Molecular FormulaC43H40F3N4O8+
Molecular Weight797.81 g/mol
Exact Mass797.28
IUPAC Nameacetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-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(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C41H35F3N4O6.C2H4O2/c1-52-30-12-5-25(6-13-30)24-48-35-21-28(40(50)51)9-16-34(35)47(39(48)26-7-14-31(53-2)15-8-26)20-4-19-46-33-17-11-29(41(42,43)44)23-32(33)45-38(46)27-10-18-36(49)37(22-27)54-3;1-2(3)4/h5-18,21-23H,4,19-20,24H2,1-3H3,(H-,45,49,50,51);1H3,(H,3,4)/p+1
InChIKeyZAVGJXVUOMOWAE-UHFFFAOYSA-O
XLogP8.29
TPSA149.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.81
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid (CID 135712454) is acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-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(O)c(OC)c4)nc4cc(C(F)(F)F)ccc43)c3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid?
The InChIKey is ZAVGJXVUOMOWAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H35F3N4O6.C2H4O2/c1-52-30-12-5-25(6-13-30)24-48-35-21-28(40(50)51)9-16-34(35)47(39(48)26-7-14-31(53-2)15-8-26)20-4-19-46-33-17-11-29(41(42,43)44)23-32(33)45-38(46)27-10-18-36(49)37(22-27)54-3;1-2(3)4/h5-18,21-23H,4,19-20,24H2,1-3H3,(H-,45,49,50,51);1H3,(H,3,4)/p+1.
What are the key properties of acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-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-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid has a molecular weight of 797.81 g/mol, XLogP of 8.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[3-[2-(4-hydroxy-3-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]propyl]-2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-1-ium-5-carboxylic acid is sourced from PubChem (CID 135712454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).