3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate

C11H16F3NO3S — CID 88849197

IUPAC3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc[n+](CC(C)C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16N.CHF3O3S/c1-9(2)7-11-6-4-5-10(3)8-11;2-1(3,4)8(5,6)7/h4-6,8-9H,7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyLZKSKGCUMOJTGP-UHFFFAOYSA-M
MW299.31 g/mol
LogP1.99
Rot. Bonds2

About 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate

3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate (PubChem CID 88849197) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate
PubChem CID88849197
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate
SMILESCc1ccc[n+](CC(C)C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16N.CHF3O3S/c1-9(2)7-11-6-4-5-10(3)8-11;2-1(3,4)8(5,6)7/h4-6,8-9H,7H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyLZKSKGCUMOJTGP-UHFFFAOYSA-M
XLogP1.99
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate (CID 88849197) is 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate is Cc1ccc[n+](CC(C)C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is LZKSKGCUMOJTGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.CHF3O3S/c1-9(2)7-11-6-4-5-10(3)8-11;2-1(3,4)8(5,6)7/h4-6,8-9H,7H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate?
3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 299.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 88849197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).