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

C18H32N2 — CID 23455930

IUPAC(5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCCC(C)C1C/C=C\CC/C=C\CC(C(C)CC)/N=N/1
InChIInChI=1S/C18H32N2/c1-5-15(3)17-13-11-9-7-8-10-12-14-18(20-19-17)16(4)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3/b11-9-,12-10-,20-19+
InChIKeyXYJSWNYKPUXTQV-DGGNVIRQSA-N
MW276.47 g/mol
LogP5.95
Rot. Bonds4

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

(5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 23455930) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
PubChem CID23455930
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name(5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
SMILESCCC(C)C1C/C=C\CC/C=C\CC(C(C)CC)/N=N/1
InChIInChI=1S/C18H32N2/c1-5-15(3)17-13-11-9-7-8-10-12-14-18(20-19-17)16(4)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3/b11-9-,12-10-,20-19+
InChIKeyXYJSWNYKPUXTQV-DGGNVIRQSA-N
XLogP5.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z,9Z)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 20245259
(5E,9E)-3,12-di(propan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 22787992
(5E,9E)-3,12-bis(2-methylpropyl)-1,2-diazacyclododeca-1,5,9-triene
CID 22810400
(5E,9E)-3,12-dipropyl-1,2-diazacyclododeca-1,5,9-triene
CID 22810402
(5E,9E)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 22811411
(5E,9E)-3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 22811412
(5E,9E)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 22812441
(5Z,9Z)-3,12-di(octan-4-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 23455926
(5Z,9Z)-3,12-di(pentan-2-yl)-1,2-diazacyclododeca-1,5,9-triene
CID 23455928
(5Z,9Z)-3,12-dipropyl-1,2-diazacyclododeca-1,5,9-triene
CID 23471344
(5Z,9Z)-3,12-bis(2-methylpropyl)-1,2-diazacyclododeca-1,5,9-triene
CID 23471345
12-Ethyl-2-methyltetradeca-4,8-diene-1,11-diamine
CID 53751890

Frequently Asked Questions

What is the IUPAC name of (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene (CID 23455930) is (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene is CCC(C)C1C/C=C\CC/C=C\CC(C(C)CC)/N=N/1.
What is the InChIKey of (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is XYJSWNYKPUXTQV-DGGNVIRQSA-N. The full InChI is InChI=1S/C18H32N2/c1-5-15(3)17-13-11-9-7-8-10-12-14-18(20-19-17)16(4)6-2/h9-12,15-18H,5-8,13-14H2,1-4H3/b11-9-,12-10-,20-19+.
What are the key properties of (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene?
(5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 276.47 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z)-3,12-di(butan-2-yl)-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 23455930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).