3-(dodecylazaniumyl)propyl sulfate

C15H33NO4S — CID 135065553

IUPAC3-(dodecylazaniumyl)propyl sulfate
SMILESCCCCCCCCCCCC[NH2+]CCCOS(=O)(=O)[O-]
InChIInChI=1S/C15H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20-21(17,18)19/h16H,2-15H2,1H3,(H,17,18,19)
InChIKeyHZXPVWXLIHLXFE-UHFFFAOYSA-N
MW323.50 g/mol
LogP2.34
Rot. Bonds16

About 3-(dodecylazaniumyl)propyl sulfate

3-(dodecylazaniumyl)propyl sulfate (PubChem CID 135065553) has the molecular formula C15H33NO4S and a molecular weight of 323.50 g/mol. Its IUPAC name is 3-(dodecylazaniumyl)propyl sulfate.

Molecular Properties

Compound Name3-(dodecylazaniumyl)propyl sulfate
PubChem CID135065553
Molecular FormulaC15H33NO4S
Molecular Weight323.50 g/mol
Exact Mass323.21
IUPAC Name3-(dodecylazaniumyl)propyl sulfate
SMILESCCCCCCCCCCCC[NH2+]CCCOS(=O)(=O)[O-]
InChIInChI=1S/C15H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20-21(17,18)19/h16H,2-15H2,1H3,(H,17,18,19)
InChIKeyHZXPVWXLIHLXFE-UHFFFAOYSA-N
XLogP2.34
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 3-(dodecylazaniumyl)propyl sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dodecylazaniumyl)propyl sulfate?
The IUPAC name of 3-(dodecylazaniumyl)propyl sulfate (CID 135065553) is 3-(dodecylazaniumyl)propyl sulfate.
What is the SMILES notation for 3-(dodecylazaniumyl)propyl sulfate?
The canonical SMILES for 3-(dodecylazaniumyl)propyl sulfate is CCCCCCCCCCCC[NH2+]CCCOS(=O)(=O)[O-].
What is the InChIKey of 3-(dodecylazaniumyl)propyl sulfate?
The InChIKey is HZXPVWXLIHLXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-20-21(17,18)19/h16H,2-15H2,1H3,(H,17,18,19).
What are the key properties of 3-(dodecylazaniumyl)propyl sulfate?
3-(dodecylazaniumyl)propyl sulfate has a molecular weight of 323.50 g/mol, XLogP of 2.34, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecylazaniumyl)propyl sulfate is sourced from PubChem (CID 135065553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).