1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone

C21H20Cl2NO+ — CID 3995606

IUPAC1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2ccc(Cl)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H20Cl2NO/c1-21(2,3)15-6-4-14(5-7-15)20(25)13-24-11-10-18(23)17-9-8-16(22)12-19(17)24/h4-12H,13H2,1-3H3/q+1
InChIKeyBDRFOMIBFWKBDR-UHFFFAOYSA-N
MW373.30 g/mol
LogP5.61
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone

1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone (PubChem CID 3995606) has the molecular formula C21H20Cl2NO+ and a molecular weight of 373.30 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone
PubChem CID3995606
Molecular FormulaC21H20Cl2NO+
Molecular Weight373.30 g/mol
Exact Mass372.09
IUPAC Name1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)C[n+]2ccc(Cl)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C21H20Cl2NO/c1-21(2,3)15-6-4-14(5-7-15)20(25)13-24-11-10-18(23)17-9-8-16(22)12-19(17)24/h4-12H,13H2,1-3H3/q+1
InChIKeyBDRFOMIBFWKBDR-UHFFFAOYSA-N
XLogP5.61
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.30
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone (CID 3995606) is 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone is CC(C)(C)c1ccc(C(=O)C[n+]2ccc(Cl)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone?
The InChIKey is BDRFOMIBFWKBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2NO/c1-21(2,3)15-6-4-14(5-7-15)20(25)13-24-11-10-18(23)17-9-8-16(22)12-19(17)24/h4-12H,13H2,1-3H3/q+1.
What are the key properties of 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone?
1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone has a molecular weight of 373.30 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone is sourced from PubChem (CID 3995606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).