2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide

C23H24Cl2IN3O2 — CID 12688607

IUPAC2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CC[N+](C)(C)C)c1=O.[I-]
InChIInChI=1S/C23H24Cl2N3O2.HI/c1-15(29)20-21(16-5-9-18(24)10-6-16)22(17-7-11-19(25)12-8-17)26-27(23(20)30)13-14-28(2,3)4;/h5-12H,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyHRJWQYUDJZCRRS-UHFFFAOYSA-M
MW572.27 g/mol
LogP1.80
Rot. Bonds6

About 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide

2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide (PubChem CID 12688607) has the molecular formula C23H24Cl2IN3O2 and a molecular weight of 572.27 g/mol. Its IUPAC name is 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide
PubChem CID12688607
Molecular FormulaC23H24Cl2IN3O2
Molecular Weight572.27 g/mol
Exact Mass571.03
IUPAC Name2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CC[N+](C)(C)C)c1=O.[I-]
InChIInChI=1S/C23H24Cl2N3O2.HI/c1-15(29)20-21(16-5-9-18(24)10-6-16)22(17-7-11-19(25)12-8-17)26-27(23(20)30)13-14-28(2,3)4;/h5-12H,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyHRJWQYUDJZCRRS-UHFFFAOYSA-M
XLogP1.80
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 12688604
2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride
CID 12695034
ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate
CID 54510230
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589
1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone
CID 54443701
4-(4-chlorophenyl)-1-(2-phenylethyl)-3-(4-sulfamoylphenyl)pyrazole-5-carboxylate
CID 18914556
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
4-[4-(4-chlorophenyl)-5-methyl-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355267
2-ethyl-N-(3-methoxypropyl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790743
N-[6-(4-chlorophenyl)-3,5-dioxo-2H-1,2,4-triazin-4-yl]acetamide
CID 100965270

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide (CID 12688607) is 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide is CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CC[N+](C)(C)C)c1=O.[I-].
What is the InChIKey of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide?
The InChIKey is HRJWQYUDJZCRRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24Cl2N3O2.HI/c1-15(29)20-21(16-5-9-18(24)10-6-16)22(17-7-11-19(25)12-8-17)26-27(23(20)30)13-14-28(2,3)4;/h5-12H,13-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide?
2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide has a molecular weight of 572.27 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide is sourced from PubChem (CID 12688607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).