1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine

C26H38I2N2O2 — CID 159054412

IUPAC1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine
SMILESCC.CC.CC.CC(=O)c1cccnc1C(C)=O.Cc1ccc(C)c2ncccc12.II
InChIInChI=1S/C11H11N.C9H9NO2.3C2H6.I2/c1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-6(11)8-4-3-5-10-9(8)7(2)12;4*1-2/h3-7H,1-2H3;3-5H,1-2H3;3*1-2H3;
InChIKeyJXRGTXFVCQLVFN-UHFFFAOYSA-N
MW664.41 g/mol
LogP9.19
Rot. Bonds2

About 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine

1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine (PubChem CID 159054412) has the molecular formula C26H38I2N2O2 and a molecular weight of 664.41 g/mol. Its IUPAC name is 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine.

Molecular Properties

Compound Name1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine
PubChem CID159054412
Molecular FormulaC26H38I2N2O2
Molecular Weight664.41 g/mol
Exact Mass664.10
IUPAC Name1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine
SMILESCC.CC.CC.CC(=O)c1cccnc1C(C)=O.Cc1ccc(C)c2ncccc12.II
InChIInChI=1S/C11H11N.C9H9NO2.3C2H6.I2/c1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-6(11)8-4-3-5-10-9(8)7(2)12;4*1-2/h3-7H,1-2H3;3-5H,1-2H3;3*1-2H3;
InChIKeyJXRGTXFVCQLVFN-UHFFFAOYSA-N
XLogP9.19
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.41
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-(8-methylquinolin-5-yl)ethanone
CID 137346972
ethane;1-(2-methyl-3-pyridinyl)ethanone
CID 143815583
(5-methylquinolin-8-yl)boronic acid
CID 59606741
4-methylquinoline-8-carboxylic acid
CID 12597844
1-(3-iodo-2-pyridinyl)ethanone
CID 69164908
1-(1,6-naphthyridin-5-yl)ethanone
CID 130047665
aluminum tris(4-methylquinoline-8-carboxylate)
CID 23160254
1-(5-methylnaphthalen-1-yl)ethanone
CID 15563480
5,7-dimethylquinolin-8-ol
CID 118341298
ethane;5-methylquinoline-8-carbonitrile
CID 143801649
3-(4-methylnaphthalen-1-yl)pyridine-2-carboxylic acid
CID 107525274
8-hydroxy-5-methylquinoline-7-carboxamide
CID 21271433

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine?
The IUPAC name of 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine (CID 159054412) is 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine.
What is the SMILES notation for 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine?
The canonical SMILES for 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine is CC.CC.CC.CC(=O)c1cccnc1C(C)=O.Cc1ccc(C)c2ncccc12.II.
What is the InChIKey of 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine?
The InChIKey is JXRGTXFVCQLVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N.C9H9NO2.3C2H6.I2/c1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-6(11)8-4-3-5-10-9(8)7(2)12;4*1-2/h3-7H,1-2H3;3-5H,1-2H3;3*1-2H3;.
What are the key properties of 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine?
1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine has a molecular weight of 664.41 g/mol, XLogP of 9.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-3-pyridinyl)ethanone;5,8-dimethylquinoline;ethane;molecular iodine is sourced from PubChem (CID 159054412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).