sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride

C20H26N3NaO3S — CID 173335838

IUPACsodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
SMILESCCC(C)OCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.[H-].[Na+]
InChIInChI=1S/C20H25N3O3S.Na.H/c1-4-14(2)25-11-12-26-19-9-10-21-18(15(19)3)13-27(24)20-22-16-7-5-6-8-17(16)23-20;;/h5-10,14H,4,11-13H2,1-3H3,(H,22,23);;/q;+1;-1
InChIKeyFHQHAMIWBBKLLL-UHFFFAOYSA-N
MW411.50 g/mol
LogP0.88
Rot. Bonds9

About sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride

sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride (PubChem CID 173335838) has the molecular formula C20H26N3NaO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride.

Molecular Properties

Compound Namesodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
PubChem CID173335838
Molecular FormulaC20H26N3NaO3S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Namesodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
SMILESCCC(C)OCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.[H-].[Na+]
InChIInChI=1S/C20H25N3O3S.Na.H/c1-4-14(2)25-11-12-26-19-9-10-21-18(15(19)3)13-27(24)20-22-16-7-5-6-8-17(16)23-20;;/h5-10,14H,4,11-13H2,1-3H3,(H,22,23);;/q;+1;-1
InChIKeyFHQHAMIWBBKLLL-UHFFFAOYSA-N
XLogP0.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
CID 67620713
CID 67620713
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 15166270
C18H21N3NaO3S
CID 131849629
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
CID 131708971
CID 131708971
2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;propan-2-amine
CID 50923452
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-[[3-methyl-4-(1,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 22397850

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The IUPAC name of sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride (CID 173335838) is sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride.
What is the SMILES notation for sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The canonical SMILES for sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride is CCC(C)OCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.[H-].[Na+].
What is the InChIKey of sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The InChIKey is FHQHAMIWBBKLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.Na.H/c1-4-14(2)25-11-12-26-19-9-10-21-18(15(19)3)13-27(24)20-22-16-7-5-6-8-17(16)23-20;;/h5-10,14H,4,11-13H2,1-3H3,(H,22,23);;/q;+1;-1.
What are the key properties of sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride has a molecular weight of 411.50 g/mol, XLogP of 0.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride is sourced from PubChem (CID 173335838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).