2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium

C13H23N4O3+ — CID 7367437

IUPAC2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C13H22N4O3/c1-4-5-7-17-12(19)10(11(18)15-13(17)20)9-14-6-8-16(2)3/h9-10H,4-8H2,1-3H3,(H,15,18,20)/p+1/b14-9+/t10-/m1/s1
InChIKeyNFPOZYXZARUTIS-GMROUXNLSA-O
MW283.35 g/mol
LogP-1.30
Rot. Bonds7

About 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium

2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (PubChem CID 7367437) has the molecular formula C13H23N4O3+ and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
PubChem CID7367437
Molecular FormulaC13H23N4O3+
Molecular Weight283.35 g/mol
Exact Mass283.18
IUPAC Name2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C13H22N4O3/c1-4-5-7-17-12(19)10(11(18)15-13(17)20)9-14-6-8-16(2)3/h9-10H,4-8H2,1-3H3,(H,15,18,20)/p+1/b14-9+/t10-/m1/s1
InChIKeyNFPOZYXZARUTIS-GMROUXNLSA-O
XLogP-1.30
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-1.30
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'}

Analyze 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(5-Methyl-1,2,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]ethanone
CID 130244789
2-[(1,3-Dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 6995289
Diethyl-[2-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 6995372
5-[2-(Diethylamino)ethyliminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6995373
Dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 6995381
(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
(5R)-1-ethyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996933
(5R)-1-ethyl-5-(2-piperazin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6996934
2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]acetyl]amino]acetate
CID 6997454
2-[[2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]acetyl]amino]acetic acid
CID 6997455
N-ethyl-4-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]piperazin-4-ium-1-carbothioamide
CID 6998197

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (CID 7367437) is 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is CCCCN1C(=O)NC(=O)[C@@H](/C=N/CC[NH+](C)C)C1=O.
What is the InChIKey of 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The InChIKey is NFPOZYXZARUTIS-GMROUXNLSA-O. The full InChI is InChI=1S/C13H22N4O3/c1-4-5-7-17-12(19)10(11(18)15-13(17)20)9-14-6-8-16(2)3/h9-10H,4-8H2,1-3H3,(H,15,18,20)/p+1/b14-9+/t10-/m1/s1.
What are the key properties of 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium has a molecular weight of 283.35 g/mol, XLogP of -1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 7367437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).