1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione

C18H32N2O3 — CID 59602720

IUPAC1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)CCCN1C(=O)CC(=O)N(CCCC(C)(C)C)C1=O
InChIInChI=1S/C18H32N2O3/c1-17(2,3)9-7-11-19-14(21)13-15(22)20(16(19)23)12-8-10-18(4,5)6/h7-13H2,1-6H3
InChIKeyOSUQXMUBJKZYKB-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.82
Rot. Bonds6

About 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione

1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione (PubChem CID 59602720) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione
PubChem CID59602720
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)CCCN1C(=O)CC(=O)N(CCCC(C)(C)C)C1=O
InChIInChI=1S/C18H32N2O3/c1-17(2,3)9-7-11-19-14(21)13-15(22)20(16(19)23)12-8-10-18(4,5)6/h7-13H2,1-6H3
InChIKeyOSUQXMUBJKZYKB-UHFFFAOYSA-N
XLogP3.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.82
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-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione (CID 59602720) is 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione is CC(C)(C)CCCN1C(=O)CC(=O)N(CCCC(C)(C)C)C1=O.
What is the InChIKey of 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OSUQXMUBJKZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-17(2,3)9-7-11-19-14(21)13-15(22)20(16(19)23)12-8-10-18(4,5)6/h7-13H2,1-6H3.
What are the key properties of 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione?
1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 324.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4,4-dimethylpentyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59602720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).