azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate

C35H75NO6S — CID 141105917

IUPACazanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate
SMILESCCCCCCCCCCCCCCCCC(CCO)(CCCCCCCCCCCCCCCC)OOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C35H72O6S.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-34-36,40-41-42(37,38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36H,3-34H2,1-2H3,(H,37,38,39);1H3
InChIKeyOCHAKHJNUCKGMG-UHFFFAOYSA-N
MW638.05 g/mol
LogP11.64
Rot. Bonds35

About azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate

azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate (PubChem CID 141105917) has the molecular formula C35H75NO6S and a molecular weight of 638.05 g/mol. Its IUPAC name is azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate.

Molecular Properties

Compound Nameazanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate
PubChem CID141105917
Molecular FormulaC35H75NO6S
Molecular Weight638.05 g/mol
Exact Mass637.53
IUPAC Nameazanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate
SMILESCCCCCCCCCCCCCCCCC(CCO)(CCCCCCCCCCCCCCCC)OOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C35H72O6S.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-34-36,40-41-42(37,38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36H,3-34H2,1-2H3,(H,37,38,39);1H3
InChIKeyOCHAKHJNUCKGMG-UHFFFAOYSA-N
XLogP11.64
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.05
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy 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 azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate?
The IUPAC name of azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate (CID 141105917) is azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate.
What is the SMILES notation for azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate?
The canonical SMILES for azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate is CCCCCCCCCCCCCCCCC(CCO)(CCCCCCCCCCCCCCCC)OOS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate?
The InChIKey is OCHAKHJNUCKGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O6S.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-34-36,40-41-42(37,38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36H,3-34H2,1-2H3,(H,37,38,39);1H3.
What are the key properties of azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate?
azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate has a molecular weight of 638.05 g/mol, XLogP of 11.64, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 17-(2-hydroxyethyl)tritriacontan-17-yloxy sulfate is sourced from PubChem (CID 141105917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).