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

C26H48N2 — CID 56639015

IUPAC3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCC(CCC)C1CC=CCCC=CCC(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-IXJWMAOJSA-N
MW388.68 g/mol
LogP9.08
Rot. Bonds12

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

3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 56639015) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
PubChem CID56639015
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC Name3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCC(CCC)C1CC=CCCC=CCC(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-IXJWMAOJSA-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 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene (CID 56639015) is 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene is CCCCC(CCC)C1CC=CCCC=CCC(C(CCC)CCCC)/N=N\1.
What is the InChIKey of 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is VSLHGMWEUIGYLD-IXJWMAOJSA-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 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene?
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 3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 56639015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).