2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride

C19H24ClN3O3S2 — CID 10575173

IUPAC2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride
SMILESCOc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSSCCO)[nH]c2c1.[Cl-]
InChIInChI=1S/C19H24N3O3S2.ClH/c1-12-10-22(17(11-27-26-8-7-23)13(2)18(12)25-4)19-20-15-6-5-14(24-3)9-16(15)21-19;/h5-6,9-10,23H,7-8,11H2,1-4H3,(H,20,21);1H/q+1;/p-1
InChIKeyUJUNNSONOVTREX-UHFFFAOYSA-M
MW442.01 g/mol
LogP0.35
Rot. Bonds8

About 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride

2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride (PubChem CID 10575173) has the molecular formula C19H24ClN3O3S2 and a molecular weight of 442.01 g/mol. Its IUPAC name is 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride.

Molecular Properties

Compound Name2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride
PubChem CID10575173
Molecular FormulaC19H24ClN3O3S2
Molecular Weight442.01 g/mol
Exact Mass441.09
IUPAC Name2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride
SMILESCOc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSSCCO)[nH]c2c1.[Cl-]
InChIInChI=1S/C19H24N3O3S2.ClH/c1-12-10-22(17(11-27-26-8-7-23)13(2)18(12)25-4)19-20-15-6-5-14(24-3)9-16(15)21-19;/h5-6,9-10,23H,7-8,11H2,1-4H3,(H,20,21);1H/q+1;/p-1
InChIKeyUJUNNSONOVTREX-UHFFFAOYSA-M
XLogP0.35
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.01
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole
CID 156613626
2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
CID 21295998
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-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole
CID 123428255
2-[4-methoxy-3-methyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 3079141
2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
CID 123554060
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
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-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 45040155
2-[4-methoxy-3-methyl-2-[(pyrimidin-2-yldisulfanyl)methyl]pyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 21296053
6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one
CID 21295997
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyldisulfanyl]ethanol
CID 10658970

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride?
The IUPAC name of 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride (CID 10575173) is 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride.
What is the SMILES notation for 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride?
The canonical SMILES for 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride is COc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3CSSCCO)[nH]c2c1.[Cl-].
What is the InChIKey of 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride?
The InChIKey is UJUNNSONOVTREX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N3O3S2.ClH/c1-12-10-22(17(11-27-26-8-7-23)13(2)18(12)25-4)19-20-15-6-5-14(24-3)9-16(15)21-19;/h5-6,9-10,23H,7-8,11H2,1-4H3,(H,20,21);1H/q+1;/p-1.
What are the key properties of 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride?
2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride has a molecular weight of 442.01 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride is sourced from PubChem (CID 10575173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).