2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid

C13H29F3NO4S+ — CID 87702212

IUPAC2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid
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;
InChIKeyQVZNNPZPAKHZGV-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.81
Rot. Bonds9

About 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid

2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid (PubChem CID 87702212) has the molecular formula C13H29F3NO4S+ and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid
PubChem CID87702212
Molecular FormulaC13H29F3NO4S+
Molecular Weight352.44 g/mol
Exact Mass352.18
IUPAC Name2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid
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;
InChIKeyQVZNNPZPAKHZGV-UHFFFAOYSA-N
XLogP2.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;trifluoromethanesulfonic acid?
The IUPAC name of 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid (CID 87702212) is 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid is CCCCCCCC[N+](C)(C)CCO.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid?
The InChIKey is QVZNNPZPAKHZGV-UHFFFAOYSA-N. 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;.
What are the key properties of 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid?
2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid has a molecular weight of 352.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-octylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87702212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).