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

C20H22N3O3+ — CID 4979278

IUPACdimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium
SMILESC[NH+](C)CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H21N3O3/c1-21(2)14-13-17-18(24)22(15-9-5-3-6-10-15)20(26)23(19(17)25)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1
InChIKeyVOGRVTUZXRZNTI-UHFFFAOYSA-O
MW352.41 g/mol
LogP1.34
Rot. Bonds5

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

dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium (PubChem CID 4979278) has the molecular formula C20H22N3O3+ and a molecular weight of 352.41 g/mol. Its IUPAC name is dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium
PubChem CID4979278
Molecular FormulaC20H22N3O3+
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Namedimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium
SMILESC[NH+](C)CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C20H21N3O3/c1-21(2)14-13-17-18(24)22(15-9-5-3-6-10-15)20(26)23(19(17)25)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1
InChIKeyVOGRVTUZXRZNTI-UHFFFAOYSA-O
XLogP1.34
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.34
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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Related Compounds

diethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium chloride
CID 44658593
(5R)-5-ethyl-1-phenyl-1,3-diazinane-2,4,6-trione
CID 871927
2,4,6-trioxo-1,3-diphenyl-1,3-diazinane-5-carbaldehyde
CID 2784820
(5S)-3-(4-chlorophenyl)-5-methyl-1-phenylimidazolidine-2,4-dione
CID 154708544
1-cyclohexyl-5-ethyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 13968
(5S)-5-ethyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7027407
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
(5S)-5-butyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6566015
5-benzyl-1-methyl-3-phenylimidazolidine-2,4-dione
CID 12790757
5-benzyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,3-diazinane-2,4,6-trione
CID 144582870
(5R)-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 853800
(5S)-5-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 853799

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium?
The IUPAC name of dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium (CID 4979278) is dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium.
What is the SMILES notation for dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium?
The canonical SMILES for dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium is C[NH+](C)CCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O.
What is the InChIKey of dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium?
The InChIKey is VOGRVTUZXRZNTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3/c1-21(2)14-13-17-18(24)22(15-9-5-3-6-10-15)20(26)23(19(17)25)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1.
What are the key properties of dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium?
dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium has a molecular weight of 352.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-yl)ethyl]azanium is sourced from PubChem (CID 4979278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).