2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate

C13H31NO4S — CID 22678985

IUPAC2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate
SMILESCCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)[O-]
InChIInChI=1S/C12H28NO.CH4O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;1-5(2,3)4/h14H,4-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNBULWDBHAOIIQH-UHFFFAOYSA-M
MW297.46 g/mol
LogP1.58
Rot. Bonds9

About 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate

2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate (PubChem CID 22678985) has the molecular formula C13H31NO4S and a molecular weight of 297.46 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate
PubChem CID22678985
Molecular FormulaC13H31NO4S
Molecular Weight297.46 g/mol
Exact Mass297.20
IUPAC Name2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate
SMILESCCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)[O-]
InChIInChI=1S/C12H28NO.CH4O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;1-5(2,3)4/h14H,4-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNBULWDBHAOIIQH-UHFFFAOYSA-M
XLogP1.58
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate?
The IUPAC name of 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate (CID 22678985) is 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate?
The canonical SMILES for 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate is CCCCCCCC[N+](C)(C)CCO.CS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate?
The InChIKey is NBULWDBHAOIIQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28NO.CH4O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;1-5(2,3)4/h14H,4-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate?
2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate has a molecular weight of 297.46 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-octylazanium;methanesulfonate is sourced from PubChem (CID 22678985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).