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

C13H23N4O3+ — CID 7252758

IUPACdiethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
SMILESCC/C(=N\CC[NH+](CC)CC)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H22N4O3/c1-4-9(14-7-8-17(5-2)6-3)10-11(18)15-13(20)16-12(10)19/h10H,4-8H2,1-3H3,(H2,15,16,18,19,20)/p+1/b14-9+
InChIKeyYULIWMPMJVHNPD-NTEUORMPSA-O
MW283.35 g/mol
LogP-1.26
Rot. Bonds7

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

diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium (PubChem CID 7252758) has the molecular formula C13H23N4O3+ and a molecular weight of 283.35 g/mol. Its IUPAC name is diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
PubChem CID7252758
Molecular FormulaC13H23N4O3+
Molecular Weight283.35 g/mol
Exact Mass283.18
IUPAC Namediethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
SMILESCC/C(=N\CC[NH+](CC)CC)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H22N4O3/c1-4-9(14-7-8-17(5-2)6-3)10-11(18)15-13(20)16-12(10)19/h10H,4-8H2,1-3H3,(H2,15,16,18,19,20)/p+1/b14-9+
InChIKeyYULIWMPMJVHNPD-NTEUORMPSA-O
XLogP-1.26
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7182793
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7252759
diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282533
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7282534
diethyl-[(4R)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282535
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7282536
5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7364534
5-[C-ethyl-N-(2-piperidin-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7364535
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
CID 7365685
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
CID 7365689

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium?
The IUPAC name of diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium (CID 7252758) is diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium is CC/C(=N\CC[NH+](CC)CC)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium?
The InChIKey is YULIWMPMJVHNPD-NTEUORMPSA-O. The full InChI is InChI=1S/C13H22N4O3/c1-4-9(14-7-8-17(5-2)6-3)10-11(18)15-13(20)16-12(10)19/h10H,4-8H2,1-3H3,(H2,15,16,18,19,20)/p+1/b14-9+.
What are the key properties of diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium?
diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium has a molecular weight of 283.35 g/mol, XLogP of -1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium is sourced from PubChem (CID 7252758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).