diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide

C19H28IN3O3 — CID 3083945

IUPACdiethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide
SMILESCCC1(c2ccccc2)C(=O)NC(=O)N(CC[N+](C)(CC)CC)C1=O.[I-]
InChIInChI=1S/C19H27N3O3.HI/c1-5-19(15-11-9-8-10-12-15)16(23)20-18(25)21(17(19)24)13-14-22(4,6-2)7-3;/h8-12H,5-7,13-14H2,1-4H3;1H
InChIKeyYQPJJELNEKTZSA-UHFFFAOYSA-N
MW473.36 g/mol
LogP-1.10
Rot. Bonds7

About diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide

diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide (PubChem CID 3083945) has the molecular formula C19H28IN3O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide.

Molecular Properties

Compound Namediethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide
PubChem CID3083945
Molecular FormulaC19H28IN3O3
Molecular Weight473.36 g/mol
Exact Mass473.12
IUPAC Namediethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide
SMILESCCC1(c2ccccc2)C(=O)NC(=O)N(CC[N+](C)(CC)CC)C1=O.[I-]
InChIInChI=1S/C19H27N3O3.HI/c1-5-19(15-11-9-8-10-12-15)16(23)20-18(25)21(17(19)24)13-14-22(4,6-2)7-3;/h8-12H,5-7,13-14H2,1-4H3;1H
InChIKeyYQPJJELNEKTZSA-UHFFFAOYSA-N
XLogP-1.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide?
The IUPAC name of diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide (CID 3083945) is diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide.
What is the SMILES notation for diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide?
The canonical SMILES for diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide is CCC1(c2ccccc2)C(=O)NC(=O)N(CC[N+](C)(CC)CC)C1=O.[I-].
What is the InChIKey of diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide?
The InChIKey is YQPJJELNEKTZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3.HI/c1-5-19(15-11-9-8-10-12-15)16(23)20-18(25)21(17(19)24)13-14-22(4,6-2)7-3;/h8-12H,5-7,13-14H2,1-4H3;1H.
What are the key properties of diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide?
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide has a molecular weight of 473.36 g/mol, XLogP of -1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide is sourced from PubChem (CID 3083945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).