2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole

C19H21F3N3OS2+ — CID 3079141

IUPAC2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCCCSSCc1c(C)c(OC)cc[n+]1-c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C19H21F3N3OS2/c1-4-9-27-28-11-16-12(2)17(26-3)7-8-25(16)18-23-14-6-5-13(19(20,21)22)10-15(14)24-18/h5-8,10H,4,9,11H2,1-3H3,(H,23,24)/q+1
InChIKeyLSXWLQKERXDIAI-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole

2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 3079141) has the molecular formula C19H21F3N3OS2+ and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID3079141
Molecular FormulaC19H21F3N3OS2+
Molecular Weight428.53 g/mol
Exact Mass428.11
IUPAC Name2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCCCSSCc1c(C)c(OC)cc[n+]1-c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C19H21F3N3OS2/c1-4-9-27-28-11-16-12(2)17(26-3)7-8-25(16)18-23-14-6-5-13(19(20,21)22)10-15(14)24-18/h5-8,10H,4,9,11H2,1-3H3,(H,23,24)/q+1
InChIKeyLSXWLQKERXDIAI-UHFFFAOYSA-N
XLogP5.47
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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-[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-[(pentyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one chloride
CID 21295917
2-[3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole chloride
CID 88655393
5,6-difluoro-2-[4-methoxy-2-[(2-methoxy-2-methylpropyl)sulfanylmethyl]-3-methylpyridin-1-ium-1-yl]-1H-benzimidazole
CID 23036541
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-[[(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-[2-[(benzyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one
CID 21295996
6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 21296057
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
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
2-(3-methylpyridin-1-ium-1-yl)-6-(trifluoromethyl)-1H-benzimidazole
CID 57123455

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 3079141) is 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole is CCCSSCc1c(C)c(OC)cc[n+]1-c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is LSXWLQKERXDIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N3OS2/c1-4-9-27-28-11-16-12(2)17(26-3)7-8-25(16)18-23-14-6-5-13(19(20,21)22)10-15(14)24-18/h5-8,10H,4,9,11H2,1-3H3,(H,23,24)/q+1.
What are the key properties of 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 428.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 3079141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).