butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid

C9H21F3NO4S+ — CID 118062031

IUPACbutyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid
SMILESCCCC[N+](C)(C)C(C)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H20NO.CHF3O3S/c1-5-6-7-9(3,4)8(2)10;2-1(3,4)8(5,6)7/h8,10H,5-7H2,1-4H3;(H,5,6,7)/q+1;
InChIKeyHUFUWLRCEKJZKL-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.60
Rot. Bonds4

About butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid

butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid (PubChem CID 118062031) has the molecular formula C9H21F3NO4S+ and a molecular weight of 296.33 g/mol. Its IUPAC name is butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebutyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid
PubChem CID118062031
Molecular FormulaC9H21F3NO4S+
Molecular Weight296.33 g/mol
Exact Mass296.11
IUPAC Namebutyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid
SMILESCCCC[N+](C)(C)C(C)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H20NO.CHF3O3S/c1-5-6-7-9(3,4)8(2)10;2-1(3,4)8(5,6)7/h8,10H,5-7H2,1-4H3;(H,5,6,7)/q+1;
InChIKeyHUFUWLRCEKJZKL-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid?
The IUPAC name of butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid (CID 118062031) is butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid.
What is the SMILES notation for butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid?
The canonical SMILES for butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid is CCCC[N+](C)(C)C(C)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid?
The InChIKey is HUFUWLRCEKJZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20NO.CHF3O3S/c1-5-6-7-9(3,4)8(2)10;2-1(3,4)8(5,6)7/h8,10H,5-7H2,1-4H3;(H,5,6,7)/q+1;.
What are the key properties of butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid?
butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid has a molecular weight of 296.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(1-hydroxyethyl)-dimethylazanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 118062031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).