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

C13H21N4O3+ — CID 7461967

IUPACdimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C13H20N4O3/c1-5-7-17-12(19)10(11(18)15-13(17)20)9(2)14-6-8-16(3)4/h5,10H,1,6-8H2,2-4H3,(H,15,18,20)/p+1/b14-9+
InChIKeyUMLVEURNKHZZSO-NTEUORMPSA-O
MW281.34 g/mol
LogP-1.53
Rot. Bonds6

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

dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium (PubChem CID 7461967) has the molecular formula C13H21N4O3+ and a molecular weight of 281.34 g/mol. Its IUPAC name is dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium
PubChem CID7461967
Molecular FormulaC13H21N4O3+
Molecular Weight281.34 g/mol
Exact Mass281.16
IUPAC Namedimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C13H20N4O3/c1-5-7-17-12(19)10(11(18)15-13(17)20)9(2)14-6-8-16(3)4/h5,10H,1,6-8H2,2-4H3,(H,15,18,20)/p+1/b14-9+
InChIKeyUMLVEURNKHZZSO-NTEUORMPSA-O
XLogP-1.53
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 6995381
5-[3-(Dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995382
(5S)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367647
(5S)-5-(2-piperazin-1-ylethyliminomethyl)-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367648
Diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7367783
5-[2-(Diethylamino)ethyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367784
Dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7367803
5-[2-(Dimethylamino)ethyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367804
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487
2-[1-[(5S)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]propylideneamino]ethyl-dimethylazanium
CID 7461604
Trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7461628
5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461706

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium (CID 7461967) is dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium is C=CCN1C(=O)NC(=O)C(/C(C)=N/CC[NH+](C)C)C1=O.
What is the InChIKey of dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium?
The InChIKey is UMLVEURNKHZZSO-NTEUORMPSA-O. The full InChI is InChI=1S/C13H20N4O3/c1-5-7-17-12(19)10(11(18)15-13(17)20)9(2)14-6-8-16(3)4/h5,10H,1,6-8H2,2-4H3,(H,15,18,20)/p+1/b14-9+.
What are the key properties of dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium?
dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium has a molecular weight of 281.34 g/mol, XLogP of -1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]ethyl]azanium is sourced from PubChem (CID 7461967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).