(5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene

C26H48N2 — CID 20559044

IUPAC(5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCCCCCC1C/C=C\CC/C=C\CC(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-RVTGTLGLSA-N
MW388.68 g/mol
LogP9.36
Rot. Bonds14

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

(5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 20559044) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene
PubChem CID20559044
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC Name(5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene
SMILESCCCCCCCCC1C/C=C\CC/C=C\CC(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-RVTGTLGLSA-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

(17R,9Z)-1,17-diaminooctadec-9-ene
CID 14825482
Arachidonyl azide
CID 10663183
Oleyl azide
CID 51355200
Eicosa-5,8,11,14-tetraenylazide
CID 57093561
(z)-1,17-Diaminooctadec-9-ene
CID 12018353
(Z)-4-azidonon-2-ene
CID 134907628
(13z,17z)-1-Azidotri aconta-13,17-diene
CID 171665931
(6S)-6-azidonon-1-ene
CID 52951779
(Z)-1-azidododec-5-ene
CID 10656025
(1Z)-5-azidocyclooctene
CID 13061128
11-Azidotricos-1-ene
CID 19032292
(5Z,9Z)-3,12-di(undecyl)-1,2-diazacyclododeca-1,5,9-triene
CID 20332298

Frequently Asked Questions

What is the IUPAC name of (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene (CID 20559044) is (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene is CCCCCCCCC1C/C=C\CC/C=C\CC(CCCCCCCC)/N=N/1.
What is the InChIKey of (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is QCQFYCNHNJRIRE-RVTGTLGLSA-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 (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene?
(5Z,9Z)-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 (5Z,9Z)-3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 20559044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).