7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione

C15H14NO2+ — CID 126698526

IUPAC7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione
SMILESC=C/C=C\C1=C(C)c2c(ccc[n+]2C)C(=O)C1=O
InChIInChI=1S/C15H14NO2/c1-4-5-7-11-10(2)13-12(15(18)14(11)17)8-6-9-16(13)3/h4-9H,1H2,2-3H3/q+1/b7-5-
InChIKeyCHKKTTAJNJBHFY-ALCCZGGFSA-N
MW240.28 g/mol
LogP1.79
Rot. Bonds2

About 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione

7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione (PubChem CID 126698526) has the molecular formula C15H14NO2+ and a molecular weight of 240.28 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione
PubChem CID126698526
Molecular FormulaC15H14NO2+
Molecular Weight240.28 g/mol
Exact Mass240.10
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione
SMILESC=C/C=C\C1=C(C)c2c(ccc[n+]2C)C(=O)C1=O
InChIInChI=1S/C15H14NO2/c1-4-5-7-11-10(2)13-12(15(18)14(11)17)8-6-9-16(13)3/h4-9H,1H2,2-3H3/q+1/b7-5-
InChIKeyCHKKTTAJNJBHFY-ALCCZGGFSA-N
XLogP1.79
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione (CID 126698526) is 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione is C=C/C=C\C1=C(C)c2c(ccc[n+]2C)C(=O)C1=O.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione?
The InChIKey is CHKKTTAJNJBHFY-ALCCZGGFSA-N. The full InChI is InChI=1S/C15H14NO2/c1-4-5-7-11-10(2)13-12(15(18)14(11)17)8-6-9-16(13)3/h4-9H,1H2,2-3H3/q+1/b7-5-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione?
7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione has a molecular weight of 240.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-1,8-dimethylquinolin-1-ium-5,6-dione is sourced from PubChem (CID 126698526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).