dodecyl(trimethyl)azanium;trifluoromethanesulfonate

C16H34F3NO3S — CID 18445986

IUPACdodecyl(trimethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H34N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;2-1(3,4)8(5,6)7/h5-15H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKQLUKPKJBOHSOV-UHFFFAOYSA-M
MW377.51 g/mol
LogP4.66
Rot. Bonds11

About dodecyl(trimethyl)azanium;trifluoromethanesulfonate

dodecyl(trimethyl)azanium;trifluoromethanesulfonate (PubChem CID 18445986) has the molecular formula C16H34F3NO3S and a molecular weight of 377.51 g/mol. Its IUPAC name is dodecyl(trimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedodecyl(trimethyl)azanium;trifluoromethanesulfonate
PubChem CID18445986
Molecular FormulaC16H34F3NO3S
Molecular Weight377.51 g/mol
Exact Mass377.22
IUPAC Namedodecyl(trimethyl)azanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H34N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;2-1(3,4)8(5,6)7/h5-15H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyKQLUKPKJBOHSOV-UHFFFAOYSA-M
XLogP4.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.66
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'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl(trimethyl)azanium;trifluoromethanesulfonate?
The IUPAC name of dodecyl(trimethyl)azanium;trifluoromethanesulfonate (CID 18445986) is dodecyl(trimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for dodecyl(trimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for dodecyl(trimethyl)azanium;trifluoromethanesulfonate is CCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dodecyl(trimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is KQLUKPKJBOHSOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34N.CHF3O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;2-1(3,4)8(5,6)7/h5-15H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dodecyl(trimethyl)azanium;trifluoromethanesulfonate?
dodecyl(trimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 377.51 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(trimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 18445986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).