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

C18H20N3NaO3S — CID 14720269

IUPACsodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+]
InChIInChI=1S/C18H20N3O3S.Na/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;/q-1;+1
InChIKeyKRCQSTCYZUOBHN-UHFFFAOYSA-N
MW381.43 g/mol
LogP-0.38
Rot. Bonds8

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

sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (PubChem CID 14720269) has the molecular formula C18H20N3NaO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.

Molecular Properties

Compound Namesodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
PubChem CID14720269
Molecular FormulaC18H20N3NaO3S
Molecular Weight381.43 g/mol
Exact Mass381.11
IUPAC Namesodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
SMILESCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+]
InChIInChI=1S/C18H20N3O3S.Na/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;/q-1;+1
InChIKeyKRCQSTCYZUOBHN-UHFFFAOYSA-N
XLogP-0.38
TPSA75.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 5-0.38
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?
The IUPAC name of sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide (CID 14720269) is sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide.
What is the SMILES notation for sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The canonical SMILES for sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide is COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+].
What is the InChIKey of sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
The InChIKey is KRCQSTCYZUOBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O3S.Na/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;/q-1;+1.
What are the key properties of sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide?
sodium 2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide has a molecular weight of 381.43 g/mol, XLogP of -0.38, 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 is sourced from PubChem (CID 14720269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).