2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride

C22H27ClF3N3O2S — CID 23036542

IUPAC2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
SMILESCCOc1cc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(CSCC(C)(C)OCC)c1.[Cl-]
InChIInChI=1S/C22H27F3N3O2S.ClH/c1-5-29-17-9-10-28(16(12-17)13-31-14-21(3,4)30-6-2)20-26-18-8-7-15(22(23,24)25)11-19(18)27-20;/h7-12H,5-6,13-14H2,1-4H3,(H,26,27);1H/q+1;/p-1
InChIKeyLIYDAEUVOVKTDH-UHFFFAOYSA-M
MW489.99 g/mol
LogP2.31
Rot. Bonds9

About 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride

2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride (PubChem CID 23036542) has the molecular formula C22H27ClF3N3O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride.

Molecular Properties

Compound Name2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
PubChem CID23036542
Molecular FormulaC22H27ClF3N3O2S
Molecular Weight489.99 g/mol
Exact Mass489.15
IUPAC Name2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
SMILESCCOc1cc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(CSCC(C)(C)OCC)c1.[Cl-]
InChIInChI=1S/C22H27F3N3O2S.ClH/c1-5-29-17-9-10-28(16(12-17)13-31-14-21(3,4)30-6-2)20-26-18-8-7-15(22(23,24)25)11-19(18)27-20;/h7-12H,5-6,13-14H2,1-4H3,(H,26,27);1H/q+1;/p-1
InChIKeyLIYDAEUVOVKTDH-UHFFFAOYSA-M
XLogP2.31
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 21296053
2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
CID 88655393
2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 3079141
2-ethoxy-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1H-benzimidazole
CID 141365235
2-(ethoxymethyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455926
2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-2-ol
CID 81455714
2-methyl-1-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]propan-2-amine
CID 84617046
2-(3,5-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455089
2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 57123455
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
CID 44524536
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride?
The IUPAC name of 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride (CID 23036542) is 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride.
What is the SMILES notation for 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride?
The canonical SMILES for 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride is CCOc1cc[n+](-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(CSCC(C)(C)OCC)c1.[Cl-].
What is the InChIKey of 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride?
The InChIKey is LIYDAEUVOVKTDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27F3N3O2S.ClH/c1-5-29-17-9-10-28(16(12-17)13-31-14-21(3,4)30-6-2)20-26-18-8-7-15(22(23,24)25)11-19(18)27-20;/h7-12H,5-6,13-14H2,1-4H3,(H,26,27);1H/q+1;/p-1.
What are the key properties of 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride?
2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride has a molecular weight of 489.99 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-2-[(2-ethoxy-2-methylpropyl)sulfanylmethyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride is sourced from PubChem (CID 23036542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).