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

C18H32N2 — CID 22810397

IUPAC(5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCC1C/C=C/CC/C=C/CC(CCCC)/N=N/1
InChIInChI=1S/C18H32N2/c1-3-5-13-17-15-11-9-7-8-10-12-16-18(20-19-17)14-6-4-2/h9-12,17-18H,3-8,13-16H2,1-2H3/b11-9+,12-10+,20-19+
InChIKeyUGFCHBBTJUBHNJ-WLCXKFCSSA-N
MW276.47 g/mol
LogP6.24
Rot. Bonds6

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

(5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 22810397) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene
PubChem CID22810397
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name(5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCC1C/C=C/CC/C=C/CC(CCCC)/N=N/1
InChIInChI=1S/C18H32N2/c1-3-5-13-17-15-11-9-7-8-10-12-16-18(20-19-17)14-6-4-2/h9-12,17-18H,3-8,13-16H2,1-2H3/b11-9+,12-10+,20-19+
InChIKeyUGFCHBBTJUBHNJ-WLCXKFCSSA-N
XLogP6.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 56.24
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-dibutyl-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of (5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene (CID 22810397) is (5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for (5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for (5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene is CCCCC1C/C=C/CC/C=C/CC(CCCC)/N=N/1.
What is the InChIKey of (5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is UGFCHBBTJUBHNJ-WLCXKFCSSA-N. The full InChI is InChI=1S/C18H32N2/c1-3-5-13-17-15-11-9-7-8-10-12-16-18(20-19-17)14-6-4-2/h9-12,17-18H,3-8,13-16H2,1-2H3/b11-9+,12-10+,20-19+.
What are the key properties of (5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene?
(5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 276.47 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-3,12-dibutyl-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 22810397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).