(5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene

C26H48N2 — CID 22812441

IUPAC(5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCC(CCC)C1C/C=C/CC/C=C/CC(C(CCC)CCCC)/N=N/1
InChIInChI=1S/C26H48N2/c1-5-9-19-23(17-7-3)25-21-15-13-11-12-14-16-22-26(28-27-25)24(18-8-4)20-10-6-2/h13-16,23-26H,5-12,17-22H2,1-4H3/b15-13+,16-14+,28-27+
InChIKeyVSLHGMWEUIGYLD-NECSJINRSA-N
MW388.68 g/mol
LogP9.08
Rot. Bonds12

About (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene

(5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 22812441) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
PubChem CID22812441
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC Name(5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCC(CCC)C1C/C=C/CC/C=C/CC(C(CCC)CCCC)/N=N/1
InChIInChI=1S/C26H48N2/c1-5-9-19-23(17-7-3)25-21-15-13-11-12-14-16-22-26(28-27-25)24(18-8-4)20-10-6-2/h13-16,23-26H,5-12,17-22H2,1-4H3/b15-13+,16-14+,28-27+
InChIKeyVSLHGMWEUIGYLD-NECSJINRSA-N
XLogP9.08
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene (CID 22812441) is (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene is CCCCC(CCC)C1C/C=C/CC/C=C/CC(C(CCC)CCCC)/N=N/1.
What is the InChIKey of (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is VSLHGMWEUIGYLD-NECSJINRSA-N. The full InChI is InChI=1S/C26H48N2/c1-5-9-19-23(17-7-3)25-21-15-13-11-12-14-16-22-26(28-27-25)24(18-8-4)20-10-6-2/h13-16,23-26H,5-12,17-22H2,1-4H3/b15-13+,16-14+,28-27+.
What are the key properties of (5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene?
(5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 388.68 g/mol, XLogP of 9.08, 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-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 22812441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).