3,12-dihexyl-1,2-diazacyclododecene

C22H44N2 — CID 20559045

IUPAC3,12-dihexyl-1,2-diazacyclododecene
SMILESCCCCCCC1CCCCCCCCC(CCCCCC)/N=N\1
InChIInChI=1S/C22H44N2/c1-3-5-7-13-17-21-19-15-11-9-10-12-16-20-22(24-23-21)18-14-8-6-4-2/h21-22H,3-20H2,1-2H3/b24-23-
InChIKeyPWZDPZJKJOWSJS-VHXPQNKSSA-N
MW336.61 g/mol
LogP8.25
Rot. Bonds10

About 3,12-dihexyl-1,2-diazacyclododecene

3,12-dihexyl-1,2-diazacyclododecene (PubChem CID 20559045) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 3,12-dihexyl-1,2-diazacyclododecene.

Molecular Properties

Compound Name3,12-dihexyl-1,2-diazacyclododecene
PubChem CID20559045
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name3,12-dihexyl-1,2-diazacyclododecene
SMILESCCCCCCC1CCCCCCCCC(CCCCCC)/N=N\1
InChIInChI=1S/C22H44N2/c1-3-5-7-13-17-21-19-15-11-9-10-12-16-20-22(24-23-21)18-14-8-6-4-2/h21-22H,3-20H2,1-2H3/b24-23-
InChIKeyPWZDPZJKJOWSJS-VHXPQNKSSA-N
XLogP8.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 58.25
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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Frequently Asked Questions

What is the IUPAC name of 3,12-dihexyl-1,2-diazacyclododecene?
The IUPAC name of 3,12-dihexyl-1,2-diazacyclododecene (CID 20559045) is 3,12-dihexyl-1,2-diazacyclododecene.
What is the SMILES notation for 3,12-dihexyl-1,2-diazacyclododecene?
The canonical SMILES for 3,12-dihexyl-1,2-diazacyclododecene is CCCCCCC1CCCCCCCCC(CCCCCC)/N=N\1.
What is the InChIKey of 3,12-dihexyl-1,2-diazacyclododecene?
The InChIKey is PWZDPZJKJOWSJS-VHXPQNKSSA-N. The full InChI is InChI=1S/C22H44N2/c1-3-5-7-13-17-21-19-15-11-9-10-12-16-20-22(24-23-21)18-14-8-6-4-2/h21-22H,3-20H2,1-2H3/b24-23-.
What are the key properties of 3,12-dihexyl-1,2-diazacyclododecene?
3,12-dihexyl-1,2-diazacyclododecene has a molecular weight of 336.61 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dihexyl-1,2-diazacyclododecene is sourced from PubChem (CID 20559045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).