5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole

C20H24F2N3O2S+ — CID 23036541

IUPAC5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole
SMILESCOc1cc[n+](-c2nc3cc(F)c(F)cc3[nH]2)c(CSCC(C)(C)OC)c1C
InChIInChI=1S/C20H24F2N3O2S/c1-12-17(10-28-11-20(2,3)27-5)25(7-6-18(12)26-4)19-23-15-8-13(21)14(22)9-16(15)24-19/h6-9H,10-11H2,1-5H3,(H,23,24)/q+1
InChIKeyWXKFUKLCQCRSDS-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.09
Rot. Bonds7

About 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole

5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole (PubChem CID 23036541) has the molecular formula C20H24F2N3O2S+ and a molecular weight of 408.49 g/mol. Its IUPAC name is 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole
PubChem CID23036541
Molecular FormulaC20H24F2N3O2S+
Molecular Weight408.49 g/mol
Exact Mass408.16
IUPAC Name5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole
SMILESCOc1cc[n+](-c2nc3cc(F)c(F)cc3[nH]2)c(CSCC(C)(C)OC)c1C
InChIInChI=1S/C20H24F2N3O2S/c1-12-17(10-28-11-20(2,3)27-5)25(7-6-18(12)26-4)19-23-15-8-13(21)14(22)9-16(15)24-19/h6-9H,10-11H2,1-5H3,(H,23,24)/q+1
InChIKeyWXKFUKLCQCRSDS-UHFFFAOYSA-N
XLogP4.09
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.09
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-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 3079141
2-[2-[[(4-fluorophenyl)methyldisulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 88672363
2-[4-methoxy-2-[[[4-methoxy-3-methyl-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]methyl]-3-methylpyridin-1-ium-1-yl]-6-pyrrol-1-yl-1H-benzimidazole
CID 171394648
2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole
CID 21295877
2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 21296053
2-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one
CID 21295996
2-[4-methoxy-3-methyl-2-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21295917
2-[2-[[(2,4-dichlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21295967
2-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoic acid
CID 21295976
ethyl (2R)-2-amino-3-[[4-methoxy-3-methyl-1-(5,5,7,7-tetramethyl-6-oxo-3H-cyclopenta[f]benzimidazol-2-yl)pyridin-1-ium-2-yl]methyldisulfanyl]propanoate chloride
CID 21155270
2-[2-[[(2-aminophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride;dihydrochloride
CID 21295890
2-[4-methoxy-3-methyl-2-[[(3-nitrophenyl)methyldisulfanyl]methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21296016

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole?
The IUPAC name of 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole (CID 23036541) is 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole.
What is the SMILES notation for 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole is COc1cc[n+](-c2nc3cc(F)c(F)cc3[nH]2)c(CSCC(C)(C)OC)c1C.
What is the InChIKey of 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole?
The InChIKey is WXKFUKLCQCRSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N3O2S/c1-12-17(10-28-11-20(2,3)27-5)25(7-6-18(12)26-4)19-23-15-8-13(21)14(22)9-16(15)24-19/h6-9H,10-11H2,1-5H3,(H,23,24)/q+1.
What are the key properties of 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole?
5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole has a molecular weight of 408.49 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole is sourced from PubChem (CID 23036541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).