(5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene

C22H40N2 — CID 22787995

IUPAC(5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCCCC1C/C=C/CC/C=C/CC(CCCCCC)/N=N/1
InChIInChI=1S/C22H40N2/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/h11-12,15-16,21-22H,3-10,13-14,17-20H2,1-2H3/b15-11+,16-12+,24-23+
InChIKeyMKMSIIZNKGNYNZ-ITODLCQWSA-N
MW332.58 g/mol
LogP7.80
Rot. Bonds10

About (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene

(5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 22787995) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene
PubChem CID22787995
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC Name(5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCCCC1C/C=C/CC/C=C/CC(CCCCCC)/N=N/1
InChIInChI=1S/C22H40N2/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/h11-12,15-16,21-22H,3-10,13-14,17-20H2,1-2H3/b15-11+,16-12+,24-23+
InChIKeyMKMSIIZNKGNYNZ-ITODLCQWSA-N
XLogP7.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene (CID 22787995) is (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene is CCCCCCC1C/C=C/CC/C=C/CC(CCCCCC)/N=N/1.
What is the InChIKey of (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is MKMSIIZNKGNYNZ-ITODLCQWSA-N. The full InChI is InChI=1S/C22H40N2/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/h11-12,15-16,21-22H,3-10,13-14,17-20H2,1-2H3/b15-11+,16-12+,24-23+.
What are the key properties of (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene?
(5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 332.58 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-3,12-dihexyl-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 22787995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).