1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate

C13H31NO4S — CID 87702105

IUPAC1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate
SMILESCCCCCCCC[N+](C)(C)C(C)O.CS(=O)(=O)[O-]
InChIInChI=1S/C12H28NO.CH4O3S/c1-5-6-7-8-9-10-11-13(3,4)12(2)14;1-5(2,3)4/h12,14H,5-11H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOGLHETIGBJDIKP-UHFFFAOYSA-M
MW297.46 g/mol
LogP1.92
Rot. Bonds8

About 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate

1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate (PubChem CID 87702105) has the molecular formula C13H31NO4S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate.

Molecular Properties

Compound Name1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate
PubChem CID87702105
Molecular FormulaC13H31NO4S
Molecular Weight297.46 g/mol
Exact Mass297.20
IUPAC Name1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate
SMILESCCCCCCCC[N+](C)(C)C(C)O.CS(=O)(=O)[O-]
InChIInChI=1S/C12H28NO.CH4O3S/c1-5-6-7-8-9-10-11-13(3,4)12(2)14;1-5(2,3)4/h12,14H,5-11H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOGLHETIGBJDIKP-UHFFFAOYSA-M
XLogP1.92
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate 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 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate?
The IUPAC name of 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate (CID 87702105) is 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate.
What is the SMILES notation for 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate?
The canonical SMILES for 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate is CCCCCCCC[N+](C)(C)C(C)O.CS(=O)(=O)[O-].
What is the InChIKey of 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate?
The InChIKey is OGLHETIGBJDIKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28NO.CH4O3S/c1-5-6-7-8-9-10-11-13(3,4)12(2)14;1-5(2,3)4/h12,14H,5-11H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate?
1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate has a molecular weight of 297.46 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-dimethyl-octylazanium;methanesulfonate is sourced from PubChem (CID 87702105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).