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

C13H23N4O3+ — CID 7369450

IUPAC2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium
SMILESCC/C(=N\CC[NH+](C)C)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H22N4O3/c1-6-9(14-7-8-15(2)3)10-11(18)16(4)13(20)17(5)12(10)19/h10H,6-8H2,1-5H3/p+1/b14-9+
InChIKeyCRAWBYYADASBND-NTEUORMPSA-O
MW283.35 g/mol
LogP-1.35
Rot. Bonds5

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

2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium (PubChem CID 7369450) has the molecular formula C13H23N4O3+ and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium
PubChem CID7369450
Molecular FormulaC13H23N4O3+
Molecular Weight283.35 g/mol
Exact Mass283.18
IUPAC Name2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium
SMILESCC/C(=N\CC[NH+](C)C)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C13H22N4O3/c1-6-9(14-7-8-15(2)3)10-11(18)16(4)13(20)17(5)12(10)19/h10H,6-8H2,1-5H3/p+1/b14-9+
InChIKeyCRAWBYYADASBND-NTEUORMPSA-O
XLogP-1.35
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
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
Diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7252758
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium (CID 7369450) is 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium is CC/C(=N\CC[NH+](C)C)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium?
The InChIKey is CRAWBYYADASBND-NTEUORMPSA-O. The full InChI is InChI=1S/C13H22N4O3/c1-6-9(14-7-8-15(2)3)10-11(18)16(4)13(20)17(5)12(10)19/h10H,6-8H2,1-5H3/p+1/b14-9+.
What are the key properties of 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium?
2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium has a molecular weight of 283.35 g/mol, XLogP of -1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 7369450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).