4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium

C18H20N4O2S — CID 14894183

IUPAC4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium
SMILES[O-][N+]1(Cn2c(SCc3ccccn3)nc3ccccc32)CCOCC1
InChIInChI=1S/C18H20N4O2S/c23-22(9-11-24-12-10-22)14-21-17-7-2-1-6-16(17)20-18(21)25-13-15-5-3-4-8-19-15/h1-8H,9-14H2
InChIKeyFSZNGXWSWQXALS-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.03
Rot. Bonds5

About 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium

4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium (PubChem CID 14894183) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium
PubChem CID14894183
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium
SMILES[O-][N+]1(Cn2c(SCc3ccccn3)nc3ccccc32)CCOCC1
InChIInChI=1S/C18H20N4O2S/c23-22(9-11-24-12-10-22)14-21-17-7-2-1-6-16(17)20-18(21)25-13-15-5-3-4-8-19-15/h1-8H,9-14H2
InChIKeyFSZNGXWSWQXALS-UHFFFAOYSA-N
XLogP3.03
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium?
The IUPAC name of 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium (CID 14894183) is 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium?
The canonical SMILES for 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium is [O-][N+]1(Cn2c(SCc3ccccn3)nc3ccccc32)CCOCC1.
What is the InChIKey of 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium?
The InChIKey is FSZNGXWSWQXALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c23-22(9-11-24-12-10-22)14-21-17-7-2-1-6-16(17)20-18(21)25-13-15-5-3-4-8-19-15/h1-8H,9-14H2.
What are the key properties of 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium?
4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium has a molecular weight of 356.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-4-[[2-(pyridin-2-ylmethylsulfanyl)benzimidazol-1-yl]methyl]morpholin-4-ium is sourced from PubChem (CID 14894183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).