2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole

C18H22N3O4S+ — CID 123428255

IUPAC2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)CCc3c(C)c(OC)c(C)c[n+]3O)[nH]c2c1
InChIInChI=1S/C18H22N3O4S/c1-11-10-21(22)16(12(2)17(11)25-4)7-8-26(23)18-19-14-6-5-13(24-3)9-15(14)20-18/h5-6,9-10,22H,7-8H2,1-4H3,(H,19,20)/q+1
InChIKeyRRRCYNMJVOIOTI-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.07
Rot. Bonds6

About 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole

2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole (PubChem CID 123428255) has the molecular formula C18H22N3O4S+ and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole
PubChem CID123428255
Molecular FormulaC18H22N3O4S+
Molecular Weight376.46 g/mol
Exact Mass376.13
IUPAC Name2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)CCc3c(C)c(OC)c(C)c[n+]3O)[nH]c2c1
InChIInChI=1S/C18H22N3O4S/c1-11-10-21(22)16(12(2)17(11)25-4)7-8-26(23)18-19-14-6-5-13(24-3)9-15(14)20-18/h5-6,9-10,22H,7-8H2,1-4H3,(H,19,20)/q+1
InChIKeyRRRCYNMJVOIOTI-UHFFFAOYSA-N
XLogP2.07
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;dihydrate
CID 54576653
magnesium;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;dichloride;tetrahydrate
CID 54576863
6-methoxy-1H-benzimidazole-2-sulfinate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 158438190
6-methoxy-2-[(R)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;piperazine
CID 52939534
2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazole
CID 87490691
[4-methoxy-6-[[(S)-(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl-3-pyridinyl]methanol
CID 40507393
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-methoxybenzoate
CID 134349273
methyl 4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridine-3-carboxylate
CID 71751330
2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole
CID 156613626

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole (CID 123428255) is 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(S(=O)CCc3c(C)c(OC)c(C)c[n+]3O)[nH]c2c1.
What is the InChIKey of 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole?
The InChIKey is RRRCYNMJVOIOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3O4S/c1-11-10-21(22)16(12(2)17(11)25-4)7-8-26(23)18-19-14-6-5-13(24-3)9-15(14)20-18/h5-6,9-10,22H,7-8H2,1-4H3,(H,19,20)/q+1.
What are the key properties of 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole?
2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole has a molecular weight of 376.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 123428255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).