2-methylisoquinolin-2-ium;methyl sulfate

C11H13NO4S — CID 14342264

IUPAC2-methylisoquinolin-2-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccc2ccccc2c1
InChIInChI=1S/C10H10N.CH4O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5-6(2,3)4/h2-8H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyYMOKTWHWMHMVDF-UHFFFAOYSA-M
MW255.30 g/mol
LogP0.76
Rot. Bonds1

About 2-methylisoquinolin-2-ium;methyl sulfate

2-methylisoquinolin-2-ium;methyl sulfate (PubChem CID 14342264) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-methylisoquinolin-2-ium;methyl sulfate.

Molecular Properties

Compound Name2-methylisoquinolin-2-ium;methyl sulfate
PubChem CID14342264
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Name2-methylisoquinolin-2-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccc2ccccc2c1
InChIInChI=1S/C10H10N.CH4O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5-6(2,3)4/h2-8H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyYMOKTWHWMHMVDF-UHFFFAOYSA-M
XLogP0.76
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylisoquinolin-2-ium;methyl sulfate?
The IUPAC name of 2-methylisoquinolin-2-ium;methyl sulfate (CID 14342264) is 2-methylisoquinolin-2-ium;methyl sulfate.
What is the SMILES notation for 2-methylisoquinolin-2-ium;methyl sulfate?
The canonical SMILES for 2-methylisoquinolin-2-ium;methyl sulfate is COS(=O)(=O)[O-].C[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-methylisoquinolin-2-ium;methyl sulfate?
The InChIKey is YMOKTWHWMHMVDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N.CH4O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5-6(2,3)4/h2-8H,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-methylisoquinolin-2-ium;methyl sulfate?
2-methylisoquinolin-2-ium;methyl sulfate has a molecular weight of 255.30 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylisoquinolin-2-ium;methyl sulfate is sourced from PubChem (CID 14342264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).