3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite

C10H20ClNO4S — CID 174973394

IUPAC3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite
SMILESC[N+](C)(CCCOS(=O)[O-])CCCC(=O)CCl
InChIInChI=1S/C10H20ClNO4S/c1-12(2,6-3-5-10(13)9-11)7-4-8-16-17(14)15/h3-9H2,1-2H3
InChIKeyXBBQACJQUWXFCT-UHFFFAOYSA-N
MW285.79 g/mol
LogP0.85
Rot. Bonds10

About 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite

3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite (PubChem CID 174973394) has the molecular formula C10H20ClNO4S and a molecular weight of 285.79 g/mol. Its IUPAC name is 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite.

Molecular Properties

Compound Name3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite
PubChem CID174973394
Molecular FormulaC10H20ClNO4S
Molecular Weight285.79 g/mol
Exact Mass285.08
IUPAC Name3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite
SMILESC[N+](C)(CCCOS(=O)[O-])CCCC(=O)CCl
InChIInChI=1S/C10H20ClNO4S/c1-12(2,6-3-5-10(13)9-11)7-4-8-16-17(14)15/h3-9H2,1-2H3
InChIKeyXBBQACJQUWXFCT-UHFFFAOYSA-N
XLogP0.85
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-carboxypropyl-(chloromethyl)-dimethylazanium
CID 66575660
3-(methylamino)propyl sulfite
CID 57067037
3-methoxycarbonyloxypropyl sulfite
CID 118684463
bis(ethane-1,2-diol);2-hydroxyethyl sulfite
CID 174827171
3-oxopent-4-enyl sulfite
CID 91149708
3-benzamidopropyl sulfite
CID 174467673
2-methylsulfanylethyl sulfite
CID 118684475
bis(11-carboxyundecyl)-dimethylazanium
CID 102174919
potassium 3-fluoropropyl sulfite
CID 174672463
potassium;hydride;octyl sulfite
CID 174439661
lithium;dodecyl sulfite;hydride
CID 174417370
2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite?
The IUPAC name of 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite (CID 174973394) is 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite.
What is the SMILES notation for 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite?
The canonical SMILES for 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite is C[N+](C)(CCCOS(=O)[O-])CCCC(=O)CCl.
What is the InChIKey of 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite?
The InChIKey is XBBQACJQUWXFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO4S/c1-12(2,6-3-5-10(13)9-11)7-4-8-16-17(14)15/h3-9H2,1-2H3.
What are the key properties of 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite?
3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite has a molecular weight of 285.79 g/mol, XLogP of 0.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-4-oxopentyl)-dimethylazaniumyl]propyl sulfite is sourced from PubChem (CID 174973394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).