3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione

C17H32N2O2 — CID 64884576

IUPAC3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione
SMILESCCCCCCCCCN1C(=O)C(C)(C)NC(=O)CC1C
InChIInChI=1S/C17H32N2O2/c1-5-6-7-8-9-10-11-12-19-14(2)13-15(20)18-17(3,4)16(19)21/h14H,5-13H2,1-4H3,(H,18,20)
InChIKeyOMQHEDGFDOAZTJ-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.25
Rot. Bonds8

About 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione

3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione (PubChem CID 64884576) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione
PubChem CID64884576
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione
SMILESCCCCCCCCCN1C(=O)C(C)(C)NC(=O)CC1C
InChIInChI=1S/C17H32N2O2/c1-5-6-7-8-9-10-11-12-19-14(2)13-15(20)18-17(3,4)16(19)21/h14H,5-13H2,1-4H3,(H,18,20)
InChIKeyOMQHEDGFDOAZTJ-UHFFFAOYSA-N
XLogP3.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione (CID 64884576) is 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione is CCCCCCCCCN1C(=O)C(C)(C)NC(=O)CC1C.
What is the InChIKey of 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione?
The InChIKey is OMQHEDGFDOAZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-5-6-7-8-9-10-11-12-19-14(2)13-15(20)18-17(3,4)16(19)21/h14H,5-13H2,1-4H3,(H,18,20).
What are the key properties of 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione?
3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione has a molecular weight of 296.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-nonyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64884576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).