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

C12H21N4O3+ — CID 7059758

IUPACdiethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
SMILESCC[NH+](CC)CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N4O3/c1-3-16(4-2)7-5-6-13-8-9-10(17)14-12(19)15-11(9)18/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18,19)/p+1/b13-8+
InChIKeyWALBJWNFBKKWQU-MDWZMJQESA-O
MW269.32 g/mol
LogP-1.65
Rot. Bonds7

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

diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium (PubChem CID 7059758) has the molecular formula C12H21N4O3+ and a molecular weight of 269.32 g/mol. Its IUPAC name is diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
PubChem CID7059758
Molecular FormulaC12H21N4O3+
Molecular Weight269.32 g/mol
Exact Mass269.16
IUPAC Namediethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
SMILESCC[NH+](CC)CCC/N=C/C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H20N4O3/c1-3-16(4-2)7-5-6-13-8-9-10(17)14-12(19)15-11(9)18/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18,19)/p+1/b13-8+
InChIKeyWALBJWNFBKKWQU-MDWZMJQESA-O
XLogP-1.65
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The IUPAC name of diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium (CID 7059758) is diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium.
What is the SMILES notation for diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The canonical SMILES for diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium is CC[NH+](CC)CCC/N=C/C1C(=O)NC(=O)NC1=O.
What is the InChIKey of diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The InChIKey is WALBJWNFBKKWQU-MDWZMJQESA-O. The full InChI is InChI=1S/C12H20N4O3/c1-3-16(4-2)7-5-6-13-8-9-10(17)14-12(19)15-11(9)18/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18,19)/p+1/b13-8+.
What are the key properties of diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium has a molecular weight of 269.32 g/mol, XLogP of -1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium is sourced from PubChem (CID 7059758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).