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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Related Compounds

3-(2,5-dimethyl-1,3-benzothiazole-1,3-diium-3-yl)propane-1-sulfonate
CID 102438115
3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
CID 4235065
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
CID 59866370
3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonate
CID 59946239
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 102139310
3-[2-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3144366
2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide
CID 19877864
dipotassium;3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfonatopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 154628138
3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate
CID 58036086
6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium
CID 166611276
3-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid
CID 172878734

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).