3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate

C14H17NO3S — CID 3146436

IUPAC3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate
SMILESCc1ccc2c(ccc(C)[n+]2CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C14H17NO3S/c1-11-4-7-14-13(10-11)6-5-12(2)15(14)8-3-9-19(16,17)18/h4-7,10H,3,8-9H2,1-2H3
InChIKeyXGEKMTCWSJCVBS-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.68
Rot. Bonds4

About 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate

3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 3146436) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate
PubChem CID3146436
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate
SMILESCc1ccc2c(ccc(C)[n+]2CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C14H17NO3S/c1-11-4-7-14-13(10-11)6-5-12(2)15(14)8-3-9-19(16,17)18/h4-7,10H,3,8-9H2,1-2H3
InChIKeyXGEKMTCWSJCVBS-UHFFFAOYSA-N
XLogP1.68
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.68
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-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate (CID 3146436) is 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate is Cc1ccc2c(ccc(C)[n+]2CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is XGEKMTCWSJCVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11-4-7-14-13(10-11)6-5-12(2)15(14)8-3-9-19(16,17)18/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate?
3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 279.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 3146436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).