1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid

C34H36N2O3S — CID 71363447

IUPAC1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid
SMILESCCN1C(=CC=CC=CC2C=Cc3ccccc3N2CC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H28N2.C7H8O3S/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-21,24H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyUZRFIYYNEODTGV-UHFFFAOYSA-N
MW552.74 g/mol
LogP7.70
Rot. Bonds6

About 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid

1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid (PubChem CID 71363447) has the molecular formula C34H36N2O3S and a molecular weight of 552.74 g/mol. Its IUPAC name is 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid
PubChem CID71363447
Molecular FormulaC34H36N2O3S
Molecular Weight552.74 g/mol
Exact Mass552.24
IUPAC Name1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid
SMILESCCN1C(=CC=CC=CC2C=Cc3ccccc3N2CC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H28N2.C7H8O3S/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-21,24H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyUZRFIYYNEODTGV-UHFFFAOYSA-N
XLogP7.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-((Ethylphenylamino)methyl)benzenesulfonic acid
CID 66858
Asm-024
CID 117587641
N-[3-(4-phenyl-1,2,3,6-tetrahydropyridyl)propyl]-N-phenylbenzenesulphonamide
CID 15710745
N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide
CID 71584277
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 71584410
N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 71584412
Quinoline, 1,2-dihydro-1-(p-tolylsulfonyl)-
CID 83280
N,N,N-Trimethylanilinium toluene-p-sulphonate
CID 6452533
N-benzyl-4-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 71623175
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 71623227
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 71623285
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 71623287

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid?
The IUPAC name of 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid (CID 71363447) is 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid is CCN1C(=CC=CC=CC2C=Cc3ccccc3N2CC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid?
The InChIKey is UZRFIYYNEODTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2.C7H8O3S/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-21,24H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid?
1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid has a molecular weight of 552.74 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71363447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).