diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride

C22H26ClN3O3 — CID 44658593

IUPACdiethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride
SMILESCC[NH+](CC)CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.[Cl-]
InChIInChI=1S/C22H25N3O3.ClH/c1-3-23(4-2)16-15-19-20(26)24(17-11-7-5-8-12-17)22(28)25(21(19)27)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
InChIKeyGLLZMLKRZOKGGY-UHFFFAOYSA-N
MW415.92 g/mol
LogP-0.88
Rot. Bonds7

About diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride

diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride (PubChem CID 44658593) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride
PubChem CID44658593
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Namediethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride
SMILESCC[NH+](CC)CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.[Cl-]
InChIInChI=1S/C22H25N3O3.ClH/c1-3-23(4-2)16-15-19-20(26)24(17-11-7-5-8-12-17)22(28)25(21(19)27)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H
InChIKeyGLLZMLKRZOKGGY-UHFFFAOYSA-N
XLogP-0.88
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride?
The IUPAC name of diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride (CID 44658593) is diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride is CC[NH+](CC)CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.[Cl-].
What is the InChIKey of diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride?
The InChIKey is GLLZMLKRZOKGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.ClH/c1-3-23(4-2)16-15-19-20(26)24(17-11-7-5-8-12-17)22(28)25(21(19)27)18-13-9-6-10-14-18;/h5-14,19H,3-4,15-16H2,1-2H3;1H.
What are the key properties of diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride?
diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride has a molecular weight of 415.92 g/mol, XLogP of -0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride is sourced from PubChem (CID 44658593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).