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

C20H36N2 — CID 56611263

IUPAC3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCC(C)C1CC=CCCC=CCC(C(C)CCC)/N=N\1
InChIInChI=1S/C20H36N2/c1-5-13-17(3)19-15-11-9-7-8-10-12-16-20(22-21-19)18(4)14-6-2/h9-12,17-20H,5-8,13-16H2,1-4H3/b11-9?,12-10?,22-21-
InChIKeyHREWWBVVWTYGHO-RHYNQQSBSA-N
MW304.52 g/mol
LogP6.73
Rot. Bonds6

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

3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 56611263) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
PubChem CID56611263
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCC(C)C1CC=CCCC=CCC(C(C)CCC)/N=N\1
InChIInChI=1S/C20H36N2/c1-5-13-17(3)19-15-11-9-7-8-10-12-16-20(22-21-19)18(4)14-6-2/h9-12,17-20H,5-8,13-16H2,1-4H3/b11-9?,12-10?,22-21-
InChIKeyHREWWBVVWTYGHO-RHYNQQSBSA-N
XLogP6.73
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.73
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(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of 3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene (CID 56611263) is 3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for 3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for 3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene is CCCC(C)C1CC=CCCC=CCC(C(C)CCC)/N=N\1.
What is the InChIKey of 3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is HREWWBVVWTYGHO-RHYNQQSBSA-N. The full InChI is InChI=1S/C20H36N2/c1-5-13-17(3)19-15-11-9-7-8-10-12-16-20(22-21-19)18(4)14-6-2/h9-12,17-20H,5-8,13-16H2,1-4H3/b11-9?,12-10?,22-21-.
What are the key properties of 3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 304.52 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 56611263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).