1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione

C18H32N2O3 — CID 68636839

IUPAC1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione
SMILESCCCC(CCC)N1C(=O)CC(=O)N(C(CCC)CCC)C1=O
InChIInChI=1S/C18H32N2O3/c1-5-9-14(10-6-2)19-16(21)13-17(22)20(18(19)23)15(11-7-3)12-8-4/h14-15H,5-13H2,1-4H3
InChIKeyQBXAHYUNFNGUNF-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.10
Rot. Bonds10

About 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione

1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 68636839) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione
PubChem CID68636839
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione
SMILESCCCC(CCC)N1C(=O)CC(=O)N(C(CCC)CCC)C1=O
InChIInChI=1S/C18H32N2O3/c1-5-9-14(10-6-2)19-16(21)13-17(22)20(18(19)23)15(11-7-3)12-8-4/h14-15H,5-13H2,1-4H3
InChIKeyQBXAHYUNFNGUNF-UHFFFAOYSA-N
XLogP4.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione (CID 68636839) is 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione is CCCC(CCC)N1C(=O)CC(=O)N(C(CCC)CCC)C1=O.
What is the InChIKey of 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QBXAHYUNFNGUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-5-9-14(10-6-2)19-16(21)13-17(22)20(18(19)23)15(11-7-3)12-8-4/h14-15H,5-13H2,1-4H3.
What are the key properties of 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione?
1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 324.47 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(heptan-4-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 68636839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).