2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate

C13H28F3NO4S — CID 22678983

IUPAC2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+](C)(C)CCO.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H28NO.CHF3O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;2-1(3,4)8(5,6)7/h14H,4-12H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQVZNNPZPAKHZGV-UHFFFAOYSA-M
MW351.43 g/mol
LogP2.47
Rot. Bonds9

About 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate

2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate (PubChem CID 22678983) has the molecular formula C13H28F3NO4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate
PubChem CID22678983
Molecular FormulaC13H28F3NO4S
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate
SMILESCCCCCCCC[N+](C)(C)CCO.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H28NO.CHF3O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;2-1(3,4)8(5,6)7/h14H,4-12H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyQVZNNPZPAKHZGV-UHFFFAOYSA-M
XLogP2.47
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.47
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate?
The IUPAC name of 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate (CID 22678983) is 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate?
The canonical SMILES for 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate is CCCCCCCC[N+](C)(C)CCO.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate?
The InChIKey is QVZNNPZPAKHZGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28NO.CHF3O3S/c1-4-5-6-7-8-9-10-13(2,3)11-12-14;2-1(3,4)8(5,6)7/h14H,4-12H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate?
2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonate has a molecular weight of 351.43 g/mol, XLogP of 2.47, 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;trifluoromethanesulfonate is sourced from PubChem (CID 22678983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).