5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid

C14H20N2O6S — CID 6452204

IUPAC5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid
SMILESCCC1(c2ccccc2)C(=O)NCNC1=O.O=S(=O)(O)CCO
InChIInChI=1S/C12H14N2O2.C2H6O4S/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16;3-1-2-7(4,5)6/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16);3H,1-2H2,(H,4,5,6)
InChIKeyMIMLMDRXKZMQLU-UHFFFAOYSA-N
MW344.39 g/mol
LogP-0.60
Rot. Bonds4

About 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid

5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid (PubChem CID 6452204) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid
PubChem CID6452204
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid
SMILESCCC1(c2ccccc2)C(=O)NCNC1=O.O=S(=O)(O)CCO
InChIInChI=1S/C12H14N2O2.C2H6O4S/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16;3-1-2-7(4,5)6/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16);3H,1-2H2,(H,4,5,6)
InChIKeyMIMLMDRXKZMQLU-UHFFFAOYSA-N
XLogP-0.60
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid?
The IUPAC name of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid (CID 6452204) is 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid?
The canonical SMILES for 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid is CCC1(c2ccccc2)C(=O)NCNC1=O.O=S(=O)(O)CCO.
What is the InChIKey of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid?
The InChIKey is MIMLMDRXKZMQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C2H6O4S/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16;3-1-2-7(4,5)6/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16);3H,1-2H2,(H,4,5,6).
What are the key properties of 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid?
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid has a molecular weight of 344.39 g/mol, XLogP of -0.60, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 6452204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).