1,12-bis(azonan-1-yl)dodecane-1,12-dione

C28H52N2O2 — CID 20752244

IUPAC1,12-bis(azonan-1-yl)dodecane-1,12-dione
SMILESO=C(CCCCCCCCCCC(=O)N1CCCCCCCC1)N1CCCCCCCC1
InChIInChI=1S/C28H52N2O2/c31-27(29-23-17-11-5-6-12-18-24-29)21-15-9-3-1-2-4-10-16-22-28(32)30-25-19-13-7-8-14-20-26-30/h1-26H2
InChIKeyQMXZGWOVHFLTNN-UHFFFAOYSA-N
MW448.74 g/mol
LogP7.25
Rot. Bonds11

About 1,12-bis(azonan-1-yl)dodecane-1,12-dione

1,12-bis(azonan-1-yl)dodecane-1,12-dione (PubChem CID 20752244) has the molecular formula C28H52N2O2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 1,12-bis(azonan-1-yl)dodecane-1,12-dione.

Molecular Properties

Compound Name1,12-bis(azonan-1-yl)dodecane-1,12-dione
PubChem CID20752244
Molecular FormulaC28H52N2O2
Molecular Weight448.74 g/mol
Exact Mass448.40
IUPAC Name1,12-bis(azonan-1-yl)dodecane-1,12-dione
SMILESO=C(CCCCCCCCCCC(=O)N1CCCCCCCC1)N1CCCCCCCC1
InChIInChI=1S/C28H52N2O2/c31-27(29-23-17-11-5-6-12-18-24-29)21-15-9-3-1-2-4-10-16-22-28(32)30-25-19-13-7-8-14-20-26-30/h1-26H2
InChIKeyQMXZGWOVHFLTNN-UHFFFAOYSA-N
XLogP7.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,12-bis(azonan-1-yl)dodecane-1,12-dione?
The IUPAC name of 1,12-bis(azonan-1-yl)dodecane-1,12-dione (CID 20752244) is 1,12-bis(azonan-1-yl)dodecane-1,12-dione.
What is the SMILES notation for 1,12-bis(azonan-1-yl)dodecane-1,12-dione?
The canonical SMILES for 1,12-bis(azonan-1-yl)dodecane-1,12-dione is O=C(CCCCCCCCCCC(=O)N1CCCCCCCC1)N1CCCCCCCC1.
What is the InChIKey of 1,12-bis(azonan-1-yl)dodecane-1,12-dione?
The InChIKey is QMXZGWOVHFLTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O2/c31-27(29-23-17-11-5-6-12-18-24-29)21-15-9-3-1-2-4-10-16-22-28(32)30-25-19-13-7-8-14-20-26-30/h1-26H2.
What are the key properties of 1,12-bis(azonan-1-yl)dodecane-1,12-dione?
1,12-bis(azonan-1-yl)dodecane-1,12-dione has a molecular weight of 448.74 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-bis(azonan-1-yl)dodecane-1,12-dione is sourced from PubChem (CID 20752244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).