cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid

C10H21F3NO3S+ — CID 118450344

IUPACcyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)C1CCCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H20N.CHF3O3S/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h9H,4-8H2,1-3H3;(H,5,6,7)/q+1;
InChIKeyQWUSROBSWSCYGE-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.42
Rot. Bonds1

About cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid

cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid (PubChem CID 118450344) has the molecular formula C10H21F3NO3S+ and a molecular weight of 292.34 g/mol. Its IUPAC name is cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namecyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid
PubChem CID118450344
Molecular FormulaC10H21F3NO3S+
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Namecyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid
SMILESC[N+](C)(C)C1CCCCC1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H20N.CHF3O3S/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h9H,4-8H2,1-3H3;(H,5,6,7)/q+1;
InChIKeyQWUSROBSWSCYGE-UHFFFAOYSA-N
XLogP2.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid?
The IUPAC name of cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid (CID 118450344) is cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid.
What is the SMILES notation for cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid?
The canonical SMILES for cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid is C[N+](C)(C)C1CCCCC1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid?
The InChIKey is QWUSROBSWSCYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N.CHF3O3S/c1-10(2,3)9-7-5-4-6-8-9;2-1(3,4)8(5,6)7/h9H,4-8H2,1-3H3;(H,5,6,7)/q+1;.
What are the key properties of cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid?
cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid has a molecular weight of 292.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(trimethyl)azanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 118450344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).