3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid

C15H19N2O4S+ — CID 4235065

IUPAC3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCC(=O)Nc1ccc2c(ccc(C)[n+]2CCCS(=O)(=O)O)c1
InChIInChI=1S/C15H18N2O4S/c1-11-4-5-13-10-14(16-12(2)18)6-7-15(13)17(11)8-3-9-22(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H-,16,18,19,20,21)/p+1
InChIKeyVAFBHYGCWHNHBI-UHFFFAOYSA-O
MW323.39 g/mol
LogP1.67
Rot. Bonds5

About 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid

3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 4235065) has the molecular formula C15H19N2O4S+ and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID4235065
Molecular FormulaC15H19N2O4S+
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
SMILESCC(=O)Nc1ccc2c(ccc(C)[n+]2CCCS(=O)(=O)O)c1
InChIInChI=1S/C15H18N2O4S/c1-11-4-5-13-10-14(16-12(2)18)6-7-15(13)17(11)8-3-9-22(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H-,16,18,19,20,21)/p+1
InChIKeyVAFBHYGCWHNHBI-UHFFFAOYSA-O
XLogP1.67
TPSA87.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
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-(2,4,6-trimethylpyridin-1-ium-1-yl)propane-1-sulfonic acid
CID 172878734
3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid
CID 87693576
3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid
CID 87693575
sodium;7-acetamidonaphthalene-2-sulfonic acid;hydride
CID 173199207
N-(1-methylquinolin-1-ium-6-yl)acetamide
CID 66522945
N-[6-(hydroxymethyl)naphthalen-2-yl]acetamide
CID 71416086
2-[(6-acetamidonaphthalen-2-yl)sulfonylamino]acetic acid
CID 14457729
3-[5-acetamido-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
CID 87910393
N-[3-methyl-4-(2-methylsulfonylethyl)phenyl]acetamide
CID 70828816
N-[2-[2-hydroxyethyl(methyl)amino]quinolin-6-yl]acetamide
CID 45267437
3-(6-aminoquinolin-1-ium-1-yl)propane-1-sulfonic acid
CID 59946240
N-[1-ethyl-2-[(3-pentyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-6-yl]acetamide
CID 3149307

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid (CID 4235065) is 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid is CC(=O)Nc1ccc2c(ccc(C)[n+]2CCCS(=O)(=O)O)c1.
What is the InChIKey of 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is VAFBHYGCWHNHBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N2O4S/c1-11-4-5-13-10-14(16-12(2)18)6-7-15(13)17(11)8-3-9-22(19,20)21/h4-7,10H,3,8-9H2,1-2H3,(H-,16,18,19,20,21)/p+1.
What are the key properties of 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid?
3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 323.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 4235065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).