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

C13H21N4O3+ — CID 6995381

IUPACdimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C=N/CCC[NH+](C)C)C1=O
InChIInChI=1S/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/p+1/b14-9+
InChIKeyYOZCGEBIVFUOPT-NTEUORMPSA-O
MW281.34 g/mol
LogP-1.53
Rot. Bonds7

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

dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium (PubChem CID 6995381) has the molecular formula C13H21N4O3+ and a molecular weight of 281.34 g/mol. Its IUPAC name is dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
PubChem CID6995381
Molecular FormulaC13H21N4O3+
Molecular Weight281.34 g/mol
Exact Mass281.16
IUPAC Namedimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C=N/CCC[NH+](C)C)C1=O
InChIInChI=1S/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/p+1/b14-9+
InChIKeyYOZCGEBIVFUOPT-NTEUORMPSA-O
XLogP-1.53
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The IUPAC name of dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium (CID 6995381) is dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium is C=CCN1C(=O)NC(=O)C(/C=N/CCC[NH+](C)C)C1=O.
What is the InChIKey of dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The InChIKey is YOZCGEBIVFUOPT-NTEUORMPSA-O. The full InChI is InChI=1S/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,18,20)/p+1/b14-9+.
What are the key properties of dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium has a molecular weight of 281.34 g/mol, XLogP of -1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium is sourced from PubChem (CID 6995381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).