decyl(trimethyl)azanium;trifluoromethanesulfonate

C14H30F3NO3S — CID 71446351

IUPACdecyl(trimethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H30N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;2-1(3,4)8(5,6)7/h5-13H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyOKOTZQDGXAGAKS-UHFFFAOYSA-M
MW349.46 g/mol
LogP3.88
Rot. Bonds9

About decyl(trimethyl)azanium;trifluoromethanesulfonate

decyl(trimethyl)azanium;trifluoromethanesulfonate (PubChem CID 71446351) has the molecular formula C14H30F3NO3S and a molecular weight of 349.46 g/mol. Its IUPAC name is decyl(trimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;trifluoromethanesulfonate
PubChem CID71446351
Molecular FormulaC14H30F3NO3S
Molecular Weight349.46 g/mol
Exact Mass349.19
IUPAC Namedecyl(trimethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H30N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;2-1(3,4)8(5,6)7/h5-13H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyOKOTZQDGXAGAKS-UHFFFAOYSA-M
XLogP3.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
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'}

Analyze decyl(trimethyl)azanium;trifluoromethanesulfonate 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 decyl(trimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of decyl(trimethyl)azanium;trifluoromethanesulfonate (CID 71446351) is decyl(trimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for decyl(trimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for decyl(trimethyl)azanium;trifluoromethanesulfonate is CCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of decyl(trimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is OKOTZQDGXAGAKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;2-1(3,4)8(5,6)7/h5-13H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of decyl(trimethyl)azanium;trifluoromethanesulfonate?
decyl(trimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 349.46 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 71446351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).