trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C11H22F3N2O4S+ — CID 161493263

IUPACtrifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H20N2O.CHF3O3S/c1-9(2)10(13)11-7-6-8-12(3,4)5;2-1(3,4)8(5,6)7/h1,6-8H2,2-5H3;(H,5,6,7)/p+1
InChIKeyWFWJHYHMNRRJHF-UHFFFAOYSA-O
MW335.37 g/mol
LogP1.17
Rot. Bonds5

About trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 161493263) has the molecular formula C11H22F3N2O4S+ and a molecular weight of 335.37 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID161493263
Molecular FormulaC11H22F3N2O4S+
Molecular Weight335.37 g/mol
Exact Mass335.12
IUPAC Nametrifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H20N2O.CHF3O3S/c1-9(2)10(13)11-7-6-8-12(3,4)5;2-1(3,4)8(5,6)7/h1,6-8H2,2-5H3;(H,5,6,7)/p+1
InChIKeyWFWJHYHMNRRJHF-UHFFFAOYSA-O
XLogP1.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 161493263) is trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is WFWJHYHMNRRJHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O.CHF3O3S/c1-9(2)10(13)11-7-6-8-12(3,4)5;2-1(3,4)8(5,6)7/h1,6-8H2,2-5H3;(H,5,6,7)/p+1.
What are the key properties of trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 335.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 161493263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).