3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene

C26H48N2 — CID 56632915

IUPAC3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCCCCCC1CC=CCCC=CCC(CCCCCCCC)/N=N\1
InChIInChI=1S/C26H48N2/c1-3-5-7-9-13-17-21-25-23-19-15-11-12-16-20-24-26(28-27-25)22-18-14-10-8-6-4-2/h15-16,19-20,25-26H,3-14,17-18,21-24H2,1-2H3/b19-15?,20-16?,28-27-
InChIKeyQCQFYCNHNJRIRE-XIMFDBGESA-N
MW388.68 g/mol
LogP9.36
Rot. Bonds14

About 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene

3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 56632915) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene
PubChem CID56632915
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC Name3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCCCCCC1CC=CCCC=CCC(CCCCCCCC)/N=N\1
InChIInChI=1S/C26H48N2/c1-3-5-7-9-13-17-21-25-23-19-15-11-12-16-20-24-26(28-27-25)22-18-14-10-8-6-4-2/h15-16,19-20,25-26H,3-14,17-18,21-24H2,1-2H3/b19-15?,20-16?,28-27-
InChIKeyQCQFYCNHNJRIRE-XIMFDBGESA-N
XLogP9.36
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,12-di(undecyl)-1,2-diazacyclododeca-1,5,9-triene
CID 57073636
4-tetradecylcyclohexene
CID 54499913
4-hexylcyclopentene
CID 10487053
3-decylcyclobutene
CID 174421846
(3S)-3-nonylcyclopentene
CID 90814175
2-nonyl-2,3-dihydrothiophene
CID 90878988
(2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine
CID 11009621
4-(2-dodecylsulfanylethyl)cyclohexene
CID 132546559
3-pentyl-3,4,5,6-tetrahydropyridazine
CID 70450155
5-pentadecyl-5H-tetrazole
CID 174557149
(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
CID 177457113
(3R)-3-hexylcyclohexene
CID 144775192

Frequently Asked Questions

What is the IUPAC name of 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene (CID 56632915) is 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene is CCCCCCCCC1CC=CCCC=CCC(CCCCCCCC)/N=N\1.
What is the InChIKey of 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is QCQFYCNHNJRIRE-XIMFDBGESA-N. The full InChI is InChI=1S/C26H48N2/c1-3-5-7-9-13-17-21-25-23-19-15-11-12-16-20-24-26(28-27-25)22-18-14-10-8-6-4-2/h15-16,19-20,25-26H,3-14,17-18,21-24H2,1-2H3/b19-15?,20-16?,28-27-.
What are the key properties of 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene?
3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 388.68 g/mol, XLogP of 9.36, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 56632915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).