sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate

C18H22N3NaO4S — CID 71587910

IUPACsodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.O.[Na+]
InChIInChI=1S/C18H20N3O3S.Na.H2O/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;;/h3-4,6-9H,5,10-12H2,1-2H3;;1H2/q-1;+1;
InChIKeyHKZVUFAIQCTTTD-UHFFFAOYSA-N
MW399.45 g/mol
LogP-1.20
Rot. Bonds8

About sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate

sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate (PubChem CID 71587910) has the molecular formula C18H22N3NaO4S and a molecular weight of 399.45 g/mol. Its IUPAC name is sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate.

Molecular Properties

Compound Namesodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate
PubChem CID71587910
Molecular FormulaC18H22N3NaO4S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Namesodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.O.[Na+]
InChIInChI=1S/C18H20N3O3S.Na.H2O/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;;/h3-4,6-9H,5,10-12H2,1-2H3;;1H2/q-1;+1;
InChIKeyHKZVUFAIQCTTTD-UHFFFAOYSA-N
XLogP-1.20
TPSA106.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate?
The IUPAC name of sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate (CID 71587910) is sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate.
What is the SMILES notation for sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate?
The canonical SMILES for sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate is COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.O.[Na+].
What is the InChIKey of sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate?
The InChIKey is HKZVUFAIQCTTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O3S.Na.H2O/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;;/h3-4,6-9H,5,10-12H2,1-2H3;;1H2/q-1;+1;.
What are the key properties of sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate?
sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate has a molecular weight of 399.45 g/mol, XLogP of -1.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide;hydrate is sourced from PubChem (CID 71587910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).