2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole

C18H22N3O4S+ — CID 86340891

IUPAC2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
SMILESCOCCCOc1cc[n+](O)c(C[S@](=O)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H22N3O4S/c1-13-16(21(22)9-8-17(13)25-11-5-10-24-2)12-26(23)18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9,22H,5,10-12H2,1-2H3,(H,19,20)/q+1/t26-/m0/s1
InChIKeyZZMDFVBCCUUUNL-SANMLTNESA-N
MW376.46 g/mol
LogP2.12
Rot. Bonds8

About 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole

2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole (PubChem CID 86340891) has the molecular formula C18H22N3O4S+ and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
PubChem CID86340891
Molecular FormulaC18H22N3O4S+
Molecular Weight376.46 g/mol
Exact Mass376.13
IUPAC Name2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
SMILESCOCCCOc1cc[n+](O)c(C[S@](=O)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H22N3O4S/c1-13-16(21(22)9-8-17(13)25-11-5-10-24-2)12-26(23)18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9,22H,5,10-12H2,1-2H3,(H,19,20)/q+1/t26-/m0/s1
InChIKeyZZMDFVBCCUUUNL-SANMLTNESA-N
XLogP2.12
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
C18H21N3NaO3S
CID 131849629
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
CID 67620713
CID 67620713
2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
CID 25182552
CID 131708971
CID 131708971
potassium;1H-benzimidazol-2-ylsulfinyl-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methanone;hydride
CID 173088492
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 15166270
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173335838
2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 91222726

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole (CID 86340891) is 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole is COCCCOc1cc[n+](O)c(C[S@](=O)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is ZZMDFVBCCUUUNL-SANMLTNESA-N. The full InChI is InChI=1S/C18H22N3O4S/c1-13-16(21(22)9-8-17(13)25-11-5-10-24-2)12-26(23)18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9,22H,5,10-12H2,1-2H3,(H,19,20)/q+1/t26-/m0/s1.
What are the key properties of 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole?
2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 376.46 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 86340891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).