dodecyl(dimethyl)azanium;trifluoromethanesulfonate

C15H32F3NO3S — CID 87893491

IUPACdodecyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[NH+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H31N.CHF3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;2-1(3,4)8(5,6)7/h4-14H2,1-3H3;(H,5,6,7)
InChIKeyVPRWCDGCFXICAY-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.10
Rot. Bonds11

About dodecyl(dimethyl)azanium;trifluoromethanesulfonate

dodecyl(dimethyl)azanium;trifluoromethanesulfonate (PubChem CID 87893491) has the molecular formula C15H32F3NO3S and a molecular weight of 363.49 g/mol. Its IUPAC name is dodecyl(dimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedodecyl(dimethyl)azanium;trifluoromethanesulfonate
PubChem CID87893491
Molecular FormulaC15H32F3NO3S
Molecular Weight363.49 g/mol
Exact Mass363.21
IUPAC Namedodecyl(dimethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[NH+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H31N.CHF3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;2-1(3,4)8(5,6)7/h4-14H2,1-3H3;(H,5,6,7)
InChIKeyVPRWCDGCFXICAY-UHFFFAOYSA-N
XLogP3.10
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dodecyl(dimethyl)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

Related Compounds

N,N,N-Trimethyldecan-1-aminium trifluoromethanesulfonate
CID 71446351
Trioctylammonium bis(trifluoromethylsulfonyl)imide
CID 87764843
Dodecyldimethylammonium bis(trifluoromethylsulfonyl)imide
CID 156613289
N-octyl-N,N-diethylammonium trifluoromethanesulfonate
CID 177866626
Octadecylazanium;trifluoromethanesulfonate
CID 18186050
Dodecyl(trimethyl)azanium;trifluoromethanesulfonate
CID 18445986
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;tributylazanium
CID 19035144
Trifluoromethanesulfonate;trioctylazanium
CID 19765319
Cyclohexyl(dimethyl)azanium;trifluoromethanesulfonate
CID 19913529
Hexadecyl(trimethyl)azanium;trifluoromethanesulfonate
CID 21932305
1-Octylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87256809
Trifluoromethanesulfonate;trihexadecylazanium
CID 87608148

Frequently Asked Questions

What is the IUPAC name of dodecyl(dimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of dodecyl(dimethyl)azanium;trifluoromethanesulfonate (CID 87893491) is dodecyl(dimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for dodecyl(dimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for dodecyl(dimethyl)azanium;trifluoromethanesulfonate is CCCCCCCCCCCC[NH+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dodecyl(dimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is VPRWCDGCFXICAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.CHF3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;2-1(3,4)8(5,6)7/h4-14H2,1-3H3;(H,5,6,7).
What are the key properties of dodecyl(dimethyl)azanium;trifluoromethanesulfonate?
dodecyl(dimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 363.49 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(dimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 87893491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).