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

C24H44N2 — CID 22804083

IUPAC(5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCCCCC1C/C=C/CC/C=C/CC(CCCCCCC)/N=N/1
InChIInChI=1S/C24H44N2/c1-3-5-7-11-15-19-23-21-17-13-9-10-14-18-22-24(26-25-23)20-16-12-8-6-4-2/h13-14,17-18,23-24H,3-12,15-16,19-22H2,1-2H3/b17-13+,18-14+,26-25+
InChIKeyXSYJZWZBBOLBSY-SILJGQKISA-N
MW360.63 g/mol
LogP8.58
Rot. Bonds12

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

(5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 22804083) has the molecular formula C24H44N2 and a molecular weight of 360.63 g/mol. Its IUPAC name is (5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene
PubChem CID22804083
Molecular FormulaC24H44N2
Molecular Weight360.63 g/mol
Exact Mass360.35
IUPAC Name(5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCCCCC1C/C=C/CC/C=C/CC(CCCCCCC)/N=N/1
InChIInChI=1S/C24H44N2/c1-3-5-7-11-15-19-23-21-17-13-9-10-14-18-22-24(26-25-23)20-16-12-8-6-4-2/h13-14,17-18,23-24H,3-12,15-16,19-22H2,1-2H3/b17-13+,18-14+,26-25+
InChIKeyXSYJZWZBBOLBSY-SILJGQKISA-N
XLogP8.58
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 58.58
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-diheptyl-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of (5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene (CID 22804083) is (5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for (5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for (5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene is CCCCCCCC1C/C=C/CC/C=C/CC(CCCCCCC)/N=N/1.
What is the InChIKey of (5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is XSYJZWZBBOLBSY-SILJGQKISA-N. The full InChI is InChI=1S/C24H44N2/c1-3-5-7-11-15-19-23-21-17-13-9-10-14-18-22-24(26-25-23)20-16-12-8-6-4-2/h13-14,17-18,23-24H,3-12,15-16,19-22H2,1-2H3/b17-13+,18-14+,26-25+.
What are the key properties of (5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene?
(5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 360.63 g/mol, XLogP of 8.58, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-3,12-diheptyl-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 22804083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).