1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate

C11H9BrF3NO3S — CID 87128908

IUPAC1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
SMILESC[n+]1ccc2ccccc2c1Br.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H9BrN.CHF3O3S/c1-12-7-6-8-4-2-3-5-9(8)10(12)11;2-1(3,4)8(5,6)7/h2-7H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyHCJYCZCWBRZZEL-UHFFFAOYSA-M
MW372.16 g/mol
LogP2.48
Rot. Bonds

About 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate

1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate (PubChem CID 87128908) has the molecular formula C11H9BrF3NO3S and a molecular weight of 372.16 g/mol. Its IUPAC name is 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
PubChem CID87128908
Molecular FormulaC11H9BrF3NO3S
Molecular Weight372.16 g/mol
Exact Mass370.94
IUPAC Name1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
SMILESC[n+]1ccc2ccccc2c1Br.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H9BrN.CHF3O3S/c1-12-7-6-8-4-2-3-5-9(8)10(12)11;2-1(3,4)8(5,6)7/h2-7H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyHCJYCZCWBRZZEL-UHFFFAOYSA-M
XLogP2.48
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate?
The IUPAC name of 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate (CID 87128908) is 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate is C[n+]1ccc2ccccc2c1Br.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate?
The InChIKey is HCJYCZCWBRZZEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9BrN.CHF3O3S/c1-12-7-6-8-4-2-3-5-9(8)10(12)11;2-1(3,4)8(5,6)7/h2-7H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate?
1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate has a molecular weight of 372.16 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87128908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).