3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid

C13H16NO3S+ — CID 588660

IUPAC3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCc1cc[n+](CCCS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H15NO3S/c1-11-7-9-14(8-4-10-18(15,16)17)13-6-3-2-5-12(11)13/h2-3,5-7,9H,4,8,10H2,1H3/p+1
InChIKeyQHORCTJPQGNFIZ-UHFFFAOYSA-O
MW266.34 g/mol
LogP1.71
Rot. Bonds4

About 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid

3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 588660) has the molecular formula C13H16NO3S+ and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID588660
Molecular FormulaC13H16NO3S+
Molecular Weight266.34 g/mol
Exact Mass266.08
IUPAC Name3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCc1cc[n+](CCCS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H15NO3S/c1-11-7-9-14(8-4-10-18(15,16)17)13-6-3-2-5-12(11)13/h2-3,5-7,9H,4,8,10H2,1H3/p+1
InChIKeyQHORCTJPQGNFIZ-UHFFFAOYSA-O
XLogP1.71
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid (CID 588660) is 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid is Cc1cc[n+](CCCS(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is QHORCTJPQGNFIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15NO3S/c1-11-7-9-14(8-4-10-18(15,16)17)13-6-3-2-5-12(11)13/h2-3,5-7,9H,4,8,10H2,1H3/p+1.
What are the key properties of 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid?
3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 266.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 588660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).