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

C14H23N4O3+ — CID 7461733

IUPACdimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCC[NH+](C)C)C1=O
InChIInChI=1S/C14H22N4O3/c1-5-8-18-13(20)11(12(19)16-14(18)21)10(2)15-7-6-9-17(3)4/h5,11H,1,6-9H2,2-4H3,(H,16,19,21)/p+1/b15-10+
InChIKeyJEANPMKWWYIPSN-XNTDXEJSSA-O
MW295.36 g/mol
LogP-1.14
Rot. Bonds7

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

dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium (PubChem CID 7461733) has the molecular formula C14H23N4O3+ and a molecular weight of 295.36 g/mol. Its IUPAC name is dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
PubChem CID7461733
Molecular FormulaC14H23N4O3+
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC Namedimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCC[NH+](C)C)C1=O
InChIInChI=1S/C14H22N4O3/c1-5-8-18-13(20)11(12(19)16-14(18)21)10(2)15-7-6-9-17(3)4/h5,11H,1,6-9H2,2-4H3,(H,16,19,21)/p+1/b15-10+
InChIKeyJEANPMKWWYIPSN-XNTDXEJSSA-O
XLogP-1.14
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-1.14
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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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
[(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
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-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461005
Dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
CID 7461047
5-[N-[3-(dimethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461048
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium?
The IUPAC name of dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium (CID 7461733) is dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium is C=CCN1C(=O)NC(=O)C(/C(C)=N/CCC[NH+](C)C)C1=O.
What is the InChIKey of dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium?
The InChIKey is JEANPMKWWYIPSN-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H22N4O3/c1-5-8-18-13(20)11(12(19)16-14(18)21)10(2)15-7-6-9-17(3)4/h5,11H,1,6-9H2,2-4H3,(H,16,19,21)/p+1/b15-10+.
What are the key properties of dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium?
dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium has a molecular weight of 295.36 g/mol, XLogP of -1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium is sourced from PubChem (CID 7461733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).