cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate

C10H20F3NO3S — CID 118450342

IUPACcyclohexyl(trimethyl)azanium;trifluoromethanesulfonate
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;/p-1
InChIKeyQWUSROBSWSCYGE-UHFFFAOYSA-M
MW291.33 g/mol
LogP2.08
Rot. Bonds1

About cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate

cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate (PubChem CID 118450342) has the molecular formula C10H20F3NO3S and a molecular weight of 291.33 g/mol. Its IUPAC name is cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl(trimethyl)azanium;trifluoromethanesulfonate
PubChem CID118450342
Molecular FormulaC10H20F3NO3S
Molecular Weight291.33 g/mol
Exact Mass291.11
IUPAC Namecyclohexyl(trimethyl)azanium;trifluoromethanesulfonate
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;/p-1
InChIKeyQWUSROBSWSCYGE-UHFFFAOYSA-M
XLogP2.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate (CID 118450342) is cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate is C[N+](C)(C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate?
The InChIKey is QWUSROBSWSCYGE-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate?
cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate has a molecular weight of 291.33 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(trimethyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 118450342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).