3-methylquinolizin-5-ium;trifluoromethanesulfonate

C11H10F3NO3S — CID 135006599

IUPAC3-methylquinolizin-5-ium;trifluoromethanesulfonate
SMILESCc1ccc2cccc[n+]2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H10N.CHF3O3S/c1-9-5-6-10-4-2-3-7-11(10)8-9;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXSCRGDNPPLTVMG-UHFFFAOYSA-M
MW293.27 g/mol
LogP1.79
Rot. Bonds

About 3-methylquinolizin-5-ium;trifluoromethanesulfonate

3-methylquinolizin-5-ium;trifluoromethanesulfonate (PubChem CID 135006599) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is 3-methylquinolizin-5-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methylquinolizin-5-ium;trifluoromethanesulfonate
PubChem CID135006599
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name3-methylquinolizin-5-ium;trifluoromethanesulfonate
SMILESCc1ccc2cccc[n+]2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H10N.CHF3O3S/c1-9-5-6-10-4-2-3-7-11(10)8-9;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXSCRGDNPPLTVMG-UHFFFAOYSA-M
XLogP1.79
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.79
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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Related Compounds

6-Methyl-2,3-diphenylquinolizin-5-ium bromide
CID 14009215
3-(4-Methyl-1-quinolinio)-1-propanesulfonate
CID 588660
Quinolizin-5-ium bromide
CID 120515
1-Methylquinolinium methyl sulfate
CID 12334179
3-Methyl-1,5-naphthyridine
CID 588884
1-Methyl-2-(3-sulfonatopropyl)isoquinolin-2-ium
CID 3117452
1-Ethyl-6-fluoro-4-methylquinolin-1-ium
CID 3597361
1,5-Dimethylquinolin-1-ium;trifluoromethanesulfonate
CID 137637203
1,3-Dimethylquinolin-1-ium;trifluoromethanesulfonate
CID 137661286
1,2-dimethylquinolinium Triflate
CID 86588553
4-[(1-Methylsulfonylazepan-4-yl)methyl]-1,6-naphthyridine
CID 118740276
4-Chloro-1-methyl-8-(trifluoromethyl)quinolin-1-ium;trifluoromethanesulfonate
CID 137641416

Frequently Asked Questions

What is the IUPAC name of 3-methylquinolizin-5-ium;trifluoromethanesulfonate?
The IUPAC name of 3-methylquinolizin-5-ium;trifluoromethanesulfonate (CID 135006599) is 3-methylquinolizin-5-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-methylquinolizin-5-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-methylquinolizin-5-ium;trifluoromethanesulfonate is Cc1ccc2cccc[n+]2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methylquinolizin-5-ium;trifluoromethanesulfonate?
The InChIKey is XSCRGDNPPLTVMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N.CHF3O3S/c1-9-5-6-10-4-2-3-7-11(10)8-9;2-1(3,4)8(5,6)7/h2-8H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-methylquinolizin-5-ium;trifluoromethanesulfonate?
3-methylquinolizin-5-ium;trifluoromethanesulfonate has a molecular weight of 293.27 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylquinolizin-5-ium;trifluoromethanesulfonate is sourced from PubChem (CID 135006599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).