4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate

C29H28N2O3 — CID 166851973

IUPAC4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate
SMILESCCN1/C(=C/C2=C([O-])C(=O)C(CC3=[N+](CC)c4ccccc4CC3)C2=O)C=Cc2ccccc21
InChIInChI=1S/C29H28N2O3/c1-3-30-21(15-13-19-9-5-7-11-25(19)30)17-23-27(32)24(29(34)28(23)33)18-22-16-14-20-10-6-8-12-26(20)31(22)4-2/h5-13,15,17,24H,3-4,14,16,18H2,1-2H3/b21-17+
InChIKeyXIQTWTWKFIQUIW-HEHNFIMWSA-N
MW452.55 g/mol
LogP3.95
Rot. Bonds5

About 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate

4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate (PubChem CID 166851973) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate
PubChem CID166851973
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate
SMILESCCN1/C(=C/C2=C([O-])C(=O)C(CC3=[N+](CC)c4ccccc4CC3)C2=O)C=Cc2ccccc21
InChIInChI=1S/C29H28N2O3/c1-3-30-21(15-13-19-9-5-7-11-25(19)30)17-23-27(32)24(29(34)28(23)33)18-22-16-14-20-10-6-8-12-26(20)31(22)4-2/h5-13,15,17,24H,3-4,14,16,18H2,1-2H3/b21-17+
InChIKeyXIQTWTWKFIQUIW-HEHNFIMWSA-N
XLogP3.95
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate?
The IUPAC name of 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate (CID 166851973) is 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate.
What is the SMILES notation for 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate?
The canonical SMILES for 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate is CCN1/C(=C/C2=C([O-])C(=O)C(CC3=[N+](CC)c4ccccc4CC3)C2=O)C=Cc2ccccc21.
What is the InChIKey of 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate?
The InChIKey is XIQTWTWKFIQUIW-HEHNFIMWSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-3-30-21(15-13-19-9-5-7-11-25(19)30)17-23-27(32)24(29(34)28(23)33)18-22-16-14-20-10-6-8-12-26(20)31(22)4-2/h5-13,15,17,24H,3-4,14,16,18H2,1-2H3/b21-17+.
What are the key properties of 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate?
4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate has a molecular weight of 452.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methyl]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3,5-dioxocyclopenten-1-olate is sourced from PubChem (CID 166851973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).