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

C14H22ClN3O3 — CID 15932

IUPACdiethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride
SMILESCC[NH+](CC)CC#CCC1(CC)C(=O)NC(=O)NC1=O.[Cl-]
InChIInChI=1S/C14H21N3O3.ClH/c1-4-14(9-7-8-10-17(5-2)6-3)11(18)15-13(20)16-12(14)19;/h4-6,9-10H2,1-3H3,(H2,15,16,18,19,20);1H
InChIKeyXVOZTRVNPANHRB-UHFFFAOYSA-N
MW315.80 g/mol
LogP-3.93
Rot. Bonds5

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

diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride (PubChem CID 15932) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride
PubChem CID15932
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Namediethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride
SMILESCC[NH+](CC)CC#CCC1(CC)C(=O)NC(=O)NC1=O.[Cl-]
InChIInChI=1S/C14H21N3O3.ClH/c1-4-14(9-7-8-10-17(5-2)6-3)11(18)15-13(20)16-12(14)19;/h4-6,9-10H2,1-3H3,(H2,15,16,18,19,20);1H
InChIKeyXVOZTRVNPANHRB-UHFFFAOYSA-N
XLogP-3.93
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 5-3.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride?
The IUPAC name of diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride (CID 15932) is diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride.
What is the SMILES notation for diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride?
The canonical SMILES for diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride is CC[NH+](CC)CC#CCC1(CC)C(=O)NC(=O)NC1=O.[Cl-].
What is the InChIKey of diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride?
The InChIKey is XVOZTRVNPANHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-4-14(9-7-8-10-17(5-2)6-3)11(18)15-13(20)16-12(14)19;/h4-6,9-10H2,1-3H3,(H2,15,16,18,19,20);1H.
What are the key properties of diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride?
diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride has a molecular weight of 315.80 g/mol, XLogP of -3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)but-2-ynyl]azanium chloride is sourced from PubChem (CID 15932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).