2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole

C18H21N3O3S — CID 25182552

IUPAC2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
SMILESCOCCCc1cc[n+]([O-])c(CS(=O)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H21N3O3S/c1-13-14(6-5-11-24-2)9-10-21(22)17(13)12-25(23)18-19-15-7-3-4-8-16(15)20-18/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,19,20)
InChIKeyAXRSBAGBRAXKDE-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.39
Rot. Bonds7

About 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole

2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole (PubChem CID 25182552) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
PubChem CID25182552
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
SMILESCOCCCc1cc[n+]([O-])c(CS(=O)c2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C18H21N3O3S/c1-13-14(6-5-11-24-2)9-10-21(22)17(13)12-25(23)18-19-15-7-3-4-8-16(15)20-18/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,19,20)
InChIKeyAXRSBAGBRAXKDE-UHFFFAOYSA-N
XLogP2.39
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-[1-hydroxy-4-(3-methoxypropoxy)-3-methylpyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
CID 86340891
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-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
CID 131708971
CID 131708971
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-methyl-2,3-dihydroquinolin-4-one
CID 15053271
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole (CID 25182552) is 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole is COCCCc1cc[n+]([O-])c(CS(=O)c2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is AXRSBAGBRAXKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-14(6-5-11-24-2)9-10-21(22)17(13)12-25(23)18-19-15-7-3-4-8-16(15)20-18/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole?
2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 359.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 25182552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).