3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate

C13H15NO3S — CID 3117452

IUPAC3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate
SMILESCc1c2ccccc2cc[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C13H15NO3S/c1-11-13-6-3-2-5-12(13)7-9-14(11)8-4-10-18(15,16)17/h2-3,5-7,9H,4,8,10H2,1H3
InChIKeyDJEDVFBYNODTPZ-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.37
Rot. Bonds4

About 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate

3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate (PubChem CID 3117452) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate
PubChem CID3117452
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate
SMILESCc1c2ccccc2cc[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C13H15NO3S/c1-11-13-6-3-2-5-12(13)7-9-14(11)8-4-10-18(15,16)17/h2-3,5-7,9H,4,8,10H2,1H3
InChIKeyDJEDVFBYNODTPZ-UHFFFAOYSA-N
XLogP1.37
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate?
The IUPAC name of 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate (CID 3117452) is 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate?
The canonical SMILES for 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate is Cc1c2ccccc2cc[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate?
The InChIKey is DJEDVFBYNODTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-11-13-6-3-2-5-12(13)7-9-14(11)8-4-10-18(15,16)17/h2-3,5-7,9H,4,8,10H2,1H3.
What are the key properties of 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate?
3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate has a molecular weight of 265.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylisoquinolin-2-ium-2-yl)propane-1-sulfonate is sourced from PubChem (CID 3117452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).