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

C11H19N4O3+ — CID 7029606

IUPACdiethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H18N4O3/c1-3-15(4-2)6-5-12-7-8-9(16)13-11(18)14-10(8)17/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18)/p+1/b12-7+
InChIKeyQWHXBQMAKGRVJY-KPKJPENVSA-O
MW255.30 g/mol
LogP-2.04
Rot. Bonds6

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

diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium (PubChem CID 7029606) has the molecular formula C11H19N4O3+ and a molecular weight of 255.30 g/mol. Its IUPAC name is diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
PubChem CID7029606
Molecular FormulaC11H19N4O3+
Molecular Weight255.30 g/mol
Exact Mass255.15
IUPAC Namediethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C11H18N4O3/c1-3-15(4-2)6-5-12-7-8-9(16)13-11(18)14-10(8)17/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18)/p+1/b12-7+
InChIKeyQWHXBQMAKGRVJY-KPKJPENVSA-O
XLogP-2.04
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-2.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The IUPAC name of diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium (CID 7029606) is diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium is CC[NH+](CC)CC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The InChIKey is QWHXBQMAKGRVJY-KPKJPENVSA-O. The full InChI is InChI=1S/C11H18N4O3/c1-3-15(4-2)6-5-12-7-8-9(16)13-11(18)14-10(8)17/h7-8H,3-6H2,1-2H3,(H2,13,14,16,17,18)/p+1/b12-7+.
What are the key properties of diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium has a molecular weight of 255.30 g/mol, XLogP of -2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium is sourced from PubChem (CID 7029606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).