sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C18H20N3NaO6S — CID 24848114

IUPACsodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O=C([O-])O.[Na+]
InChIInChI=1S/C17H19N3O3S.CH2O3.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;2-1(3)4;/h5-8H,9H2,1-4H3,(H,19,20);(H2,2,3,4);/q;;+1/p-1
InChIKeyUUYQXLQNUVEFGD-UHFFFAOYSA-M
MW429.43 g/mol
LogP-1.21
Rot. Bonds5

About sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 24848114) has the molecular formula C18H20N3NaO6S and a molecular weight of 429.43 g/mol. Its IUPAC name is sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Namesodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID24848114
Molecular FormulaC18H20N3NaO6S
Molecular Weight429.43 g/mol
Exact Mass429.10
IUPAC Namesodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O=C([O-])O.[Na+]
InChIInChI=1S/C17H19N3O3S.CH2O3.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;2-1(3)4;/h5-8H,9H2,1-4H3,(H,19,20);(H2,2,3,4);/q;;+1/p-1
InChIKeyUUYQXLQNUVEFGD-UHFFFAOYSA-M
XLogP-1.21
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 24848114) is sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.O=C([O-])O.[Na+].
What is the InChIKey of sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is UUYQXLQNUVEFGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N3O3S.CH2O3.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;2-1(3)4;/h5-8H,9H2,1-4H3,(H,19,20);(H2,2,3,4);/q;;+1/p-1.
What are the key properties of sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 429.43 g/mol, XLogP of -1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydrogen carbonate;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 24848114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).