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

C12H19N4O3+ — CID 7367803

IUPACdimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C12H18N4O3/c1-4-6-16-11(18)9(10(17)14-12(16)19)8-13-5-7-15(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,14,17,19)/p+1/b13-8+
InChIKeyLXDADMZQZSKXSO-MDWZMJQESA-O
MW267.31 g/mol
LogP-1.92
Rot. Bonds6

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

dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium (PubChem CID 7367803) has the molecular formula C12H19N4O3+ and a molecular weight of 267.31 g/mol. Its IUPAC name is dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
PubChem CID7367803
Molecular FormulaC12H19N4O3+
Molecular Weight267.31 g/mol
Exact Mass267.15
IUPAC Namedimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C=N/CC[NH+](C)C)C1=O
InChIInChI=1S/C12H18N4O3/c1-4-6-16-11(18)9(10(17)14-12(16)19)8-13-5-7-15(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,14,17,19)/p+1/b13-8+
InChIKeyLXDADMZQZSKXSO-MDWZMJQESA-O
XLogP-1.92
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-1.92
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium (CID 7367803) is dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium is C=CCN1C(=O)NC(=O)C(/C=N/CC[NH+](C)C)C1=O.
What is the InChIKey of dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The InChIKey is LXDADMZQZSKXSO-MDWZMJQESA-O. The full InChI is InChI=1S/C12H18N4O3/c1-4-6-16-11(18)9(10(17)14-12(16)19)8-13-5-7-15(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,14,17,19)/p+1/b13-8+.
What are the key properties of dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium has a molecular weight of 267.31 g/mol, XLogP of -1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium is sourced from PubChem (CID 7367803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).