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

C15H25N4O3+ — CID 7461628

IUPACtrimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/CC[N+](C)(C)C)C1=O
InChIInChI=1S/C15H24N4O3/c1-6-9-18-14(21)12(13(20)17-15(18)22)11(7-2)16-8-10-19(3,4)5/h6,12H,1,7-10H2,2-5H3/p+1/b16-11+
InChIKeyACKQUNHETMCAJM-LFIBNONCSA-O
MW309.39 g/mol
LogP0.42
Rot. Bonds7

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

trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium (PubChem CID 7461628) has the molecular formula C15H25N4O3+ and a molecular weight of 309.39 g/mol. Its IUPAC name is trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
PubChem CID7461628
Molecular FormulaC15H25N4O3+
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Nametrimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/CC[N+](C)(C)C)C1=O
InChIInChI=1S/C15H24N4O3/c1-6-9-18-14(21)12(13(20)17-15(18)22)11(7-2)16-8-10-19(3,4)5/h6,12H,1,7-10H2,2-5H3/p+1/b16-11+
InChIKeyACKQUNHETMCAJM-LFIBNONCSA-O
XLogP0.42
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.42
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium (CID 7461628) is trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium is C=CCN1C(=O)NC(=O)C(/C(CC)=N/CC[N+](C)(C)C)C1=O.
What is the InChIKey of trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium?
The InChIKey is ACKQUNHETMCAJM-LFIBNONCSA-O. The full InChI is InChI=1S/C15H24N4O3/c1-6-9-18-14(21)12(13(20)17-15(18)22)11(7-2)16-8-10-19(3,4)5/h6,12H,1,7-10H2,2-5H3/p+1/b16-11+.
What are the key properties of trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium?
trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium has a molecular weight of 309.39 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium is sourced from PubChem (CID 7461628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).