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

C16H28N2 — CID 22787992

IUPAC(5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCC(C)C1C/C=C/CC/C=C/CC(C(C)C)/N=N/1
InChIInChI=1S/C16H28N2/c1-13(2)15-11-9-7-5-6-8-10-12-16(14(3)4)18-17-15/h7-10,13-16H,5-6,11-12H2,1-4H3/b9-7+,10-8+,18-17+
InChIKeyDCJGSRDEMTWORD-DBTJTPLZSA-N
MW248.41 g/mol
LogP5.17
Rot. Bonds2

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

(5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 22787992) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
PubChem CID22787992
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name(5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCC(C)C1C/C=C/CC/C=C/CC(C(C)C)/N=N/1
InChIInChI=1S/C16H28N2/c1-13(2)15-11-9-7-5-6-8-10-12-16(14(3)4)18-17-15/h7-10,13-16H,5-6,11-12H2,1-4H3/b9-7+,10-8+,18-17+
InChIKeyDCJGSRDEMTWORD-DBTJTPLZSA-N
XLogP5.17
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.17
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(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of (5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene (CID 22787992) is (5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for (5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for (5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene is CC(C)C1C/C=C/CC/C=C/CC(C(C)C)/N=N/1.
What is the InChIKey of (5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is DCJGSRDEMTWORD-DBTJTPLZSA-N. The full InChI is InChI=1S/C16H28N2/c1-13(2)15-11-9-7-5-6-8-10-12-16(14(3)4)18-17-15/h7-10,13-16H,5-6,11-12H2,1-4H3/b9-7+,10-8+,18-17+.
What are the key properties of (5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
(5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 248.41 g/mol, XLogP of 5.17, 2 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(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 22787992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).