dimethyl(propyl)azanium;trifluoromethanesulfonate

C6H14F3NO3S — CID 118647264

IUPACdimethyl(propyl)azanium;trifluoromethanesulfonate
SMILESCCC[NH+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-5-6(2)3;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7)
InChIKeyKDFUZGIURBWOQI-UHFFFAOYSA-N
MW237.24 g/mol
LogP-0.41
Rot. Bonds2

About dimethyl(propyl)azanium;trifluoromethanesulfonate

dimethyl(propyl)azanium;trifluoromethanesulfonate (PubChem CID 118647264) has the molecular formula C6H14F3NO3S and a molecular weight of 237.24 g/mol. Its IUPAC name is dimethyl(propyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl(propyl)azanium;trifluoromethanesulfonate
PubChem CID118647264
Molecular FormulaC6H14F3NO3S
Molecular Weight237.24 g/mol
Exact Mass237.06
IUPAC Namedimethyl(propyl)azanium;trifluoromethanesulfonate
SMILESCCC[NH+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-5-6(2)3;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7)
InChIKeyKDFUZGIURBWOQI-UHFFFAOYSA-N
XLogP-0.41
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethylmethylammonium trifluoromethanesulfonate
CID 86620365
N,N-Diethylammonium trifluoromethanesulfonate
CID 2783161
Triethylammonium trifluoromethanesulfonate
CID 14718426
Dimethylethylammonium Trifluoromethanesulfonate
CID 86620366
Methylpyrrolidinium trifluoromethanesulfonate
CID 87178006
Tributylammonium triflate
CID 87650505
Perfluoromethane sulfonamido propyl dimethyl amine
CID 21524814
lithium;N-propylpropan-1-amine;trifluoromethanesulfonate
CID 139039585
Dibutylazanium;trifluoromethanesulfonate
CID 19751673
Ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
CID 19801455
Propylazanium;trifluoromethanesulfonate
CID 21654999
1,1,1-trifluoro-N-[3-(methylamino)propyl]methanesulfonamide
CID 43606008

Frequently Asked Questions

What is the IUPAC name of dimethyl(propyl)azanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl(propyl)azanium;trifluoromethanesulfonate (CID 118647264) is dimethyl(propyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl(propyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl(propyl)azanium;trifluoromethanesulfonate is CCC[NH+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl(propyl)azanium;trifluoromethanesulfonate?
The InChIKey is KDFUZGIURBWOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CHF3O3S/c1-4-5-6(2)3;2-1(3,4)8(5,6)7/h4-5H2,1-3H3;(H,5,6,7).
What are the key properties of dimethyl(propyl)azanium;trifluoromethanesulfonate?
dimethyl(propyl)azanium;trifluoromethanesulfonate has a molecular weight of 237.24 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(propyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 118647264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).