2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole

C16H18N3O3S+ — CID 156613626

IUPAC2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3SO)[nH]c2c1
InChIInChI=1S/C16H17N3O3S/c1-9-8-19(15(23-20)10(2)14(9)22-4)16-17-12-6-5-11(21-3)7-13(12)18-16/h5-8H,1-4H3,(H-,17,18,20)/p+1
InChIKeyWMVXSZYPWDNNHS-UHFFFAOYSA-O
MW332.41 g/mol
LogP3.04
Rot. Bonds4

About 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole

2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole (PubChem CID 156613626) has the molecular formula C16H18N3O3S+ and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole
PubChem CID156613626
Molecular FormulaC16H18N3O3S+
Molecular Weight332.41 g/mol
Exact Mass332.11
IUPAC Name2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3SO)[nH]c2c1
InChIInChI=1S/C16H17N3O3S/c1-9-8-19(15(23-20)10(2)14(9)22-4)16-17-12-6-5-11(21-3)7-13(12)18-16/h5-8H,1-4H3,(H-,17,18,20)/p+1
InChIKeyWMVXSZYPWDNNHS-UHFFFAOYSA-O
XLogP3.04
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole (CID 156613626) is 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole is COc1ccc2nc(-[n+]3cc(C)c(OC)c(C)c3SO)[nH]c2c1.
What is the InChIKey of 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole?
The InChIKey is WMVXSZYPWDNNHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O3S/c1-9-8-19(15(23-20)10(2)14(9)22-4)16-17-12-6-5-11(21-3)7-13(12)18-16/h5-8H,1-4H3,(H-,17,18,20)/p+1.
What are the key properties of 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole?
2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole has a molecular weight of 332.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 156613626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).