sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride

C22H26N3NaO5S — CID 173017534

IUPACsodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
SMILESCCC12OCC(COc3ccnc(CS(=O)c4nc5ccccc5[nH]4)c3C)(CO1)CO2.[H-].[Na+]
InChIInChI=1S/C22H25N3O5S.Na.H/c1-3-22-28-12-21(13-29-22,14-30-22)11-27-19-8-9-23-18(15(19)2)10-31(26)20-24-16-6-4-5-7-17(16)25-20;;/h4-9H,3,10-14H2,1-2H3,(H,24,25);;/q;+1;-1
InChIKeyOIRJYSWCFXJTSB-UHFFFAOYSA-N
MW467.52 g/mol
LogP0.20
Rot. Bonds7

About sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride

sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride (PubChem CID 173017534) has the molecular formula C22H26N3NaO5S and a molecular weight of 467.52 g/mol. Its IUPAC name is sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride.

Molecular Properties

Compound Namesodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
PubChem CID173017534
Molecular FormulaC22H26N3NaO5S
Molecular Weight467.52 g/mol
Exact Mass467.15
IUPAC Namesodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
SMILESCCC12OCC(COc3ccnc(CS(=O)c4nc5ccccc5[nH]4)c3C)(CO1)CO2.[H-].[Na+]
InChIInChI=1S/C22H25N3O5S.Na.H/c1-3-22-28-12-21(13-29-22,14-30-22)11-27-19-8-9-23-18(15(19)2)10-31(26)20-24-16-6-4-5-7-17(16)25-20;;/h4-9H,3,10-14H2,1-2H3,(H,24,25);;/q;+1;-1
InChIKeyOIRJYSWCFXJTSB-UHFFFAOYSA-N
XLogP0.20
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride with MolForge

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Launch Full Analysis

Related Compounds

2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt
CID 66776486
sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017429
sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017431
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173335838
sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017485
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
CID 67620713
CID 67620713
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The IUPAC name of sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride (CID 173017534) is sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride.
What is the SMILES notation for sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The canonical SMILES for sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride is CCC12OCC(COc3ccnc(CS(=O)c4nc5ccccc5[nH]4)c3C)(CO1)CO2.[H-].[Na+].
What is the InChIKey of sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The InChIKey is OIRJYSWCFXJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S.Na.H/c1-3-22-28-12-21(13-29-22,14-30-22)11-27-19-8-9-23-18(15(19)2)10-31(26)20-24-16-6-4-5-7-17(16)25-20;;/h4-9H,3,10-14H2,1-2H3,(H,24,25);;/q;+1;-1.
What are the key properties of sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride has a molecular weight of 467.52 g/mol, XLogP of 0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride is sourced from PubChem (CID 173017534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).