3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid

C20H20NO3S+ — CID 4548738

IUPAC3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1c(C=Cc2ccccc2)ccc2ccccc21
InChIInChI=1S/C20H19NO3S/c22-25(23,24)16-6-15-21-19(13-11-17-7-2-1-3-8-17)14-12-18-9-4-5-10-20(18)21/h1-5,7-14H,6,15-16H2/p+1
InChIKeyQXTSSCNJEVORLP-UHFFFAOYSA-O
MW354.45 g/mol
LogP3.58
Rot. Bonds6

About 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid

3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 4548738) has the molecular formula C20H20NO3S+ and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID4548738
Molecular FormulaC20H20NO3S+
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC Name3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCC[n+]1c(C=Cc2ccccc2)ccc2ccccc21
InChIInChI=1S/C20H19NO3S/c22-25(23,24)16-6-15-21-19(13-11-17-7-2-1-3-8-17)14-12-18-9-4-5-10-20(18)21/h1-5,7-14H,6,15-16H2/p+1
InChIKeyQXTSSCNJEVORLP-UHFFFAOYSA-O
XLogP3.58
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.58
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'}

Analyze 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 137145955
3-[2-[(E)-2-(9H-carbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol
CID 72707502
2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
CID 87743068
[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
CID 102497187
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742
stilbene;sulfuric acid
CID 67612140
3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide
CID 87061490
3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 135682078
3-[2-[2-(5-methoxy-1H-indol-3-yl)ethenyl]-6-methylquinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 102139310
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid (CID 4548738) is 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid is O=S(=O)(O)CCC[n+]1c(C=Cc2ccccc2)ccc2ccccc21.
What is the InChIKey of 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is QXTSSCNJEVORLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19NO3S/c22-25(23,24)16-6-15-21-19(13-11-17-7-2-1-3-8-17)14-12-18-9-4-5-10-20(18)21/h1-5,7-14H,6,15-16H2/p+1.
What are the key properties of 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 354.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 4548738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).