3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate

C22H22N2O4S — CID 5344712

IUPAC3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESCC(=O)N(/C=C/c1cc[n+](CCCS(=O)(=O)[O-])c2ccccc12)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-18(25)24(20-8-3-2-4-9-20)16-13-19-12-15-23(14-7-17-29(26,27)28)22-11-6-5-10-21(19)22/h2-6,8-13,15-16H,7,14,17H2,1H3
InChIKeyUETDAIDLWHQXHM-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.09
Rot. Bonds7

About 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate

3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 5344712) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate
PubChem CID5344712
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESCC(=O)N(/C=C/c1cc[n+](CCCS(=O)(=O)[O-])c2ccccc12)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-18(25)24(20-8-3-2-4-9-20)16-13-19-12-15-23(14-7-17-29(26,27)28)22-11-6-5-10-21(19)22/h2-6,8-13,15-16H,7,14,17H2,1H3
InChIKeyUETDAIDLWHQXHM-UHFFFAOYSA-N
XLogP3.09
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate (CID 5344712) is 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate is CC(=O)N(/C=C/c1cc[n+](CCCS(=O)(=O)[O-])c2ccccc12)c1ccccc1.
What is the InChIKey of 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is UETDAIDLWHQXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-18(25)24(20-8-3-2-4-9-20)16-13-19-12-15-23(14-7-17-29(26,27)28)22-11-6-5-10-21(19)22/h2-6,8-13,15-16H,7,14,17H2,1H3.
What are the key properties of 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 410.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 5344712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).