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

C22H36N2 — CID 56630335

IUPAC3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene
SMILESC1=CCC(C2CCCCC2)/N=N\C(C2CCCCC2)CC=CCC1
InChIInChI=1S/C22H36N2/c1-2-4-12-18-22(20-15-9-6-10-16-20)24-23-21(17-11-3-1)19-13-7-5-8-14-19/h3-4,11-12,19-22H,1-2,5-10,13-18H2/b11-3?,12-4?,24-23-
InChIKeyXXXHNPGDACULKH-GIGABNJFSA-N
MW328.54 g/mol
LogP7.02
Rot. Bonds2

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

3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene (PubChem CID 56630335) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene
PubChem CID56630335
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene
SMILESC1=CCC(C2CCCCC2)/N=N\C(C2CCCCC2)CC=CCC1
InChIInChI=1S/C22H36N2/c1-2-4-12-18-22(20-15-9-6-10-16-20)24-23-21(17-11-3-1)19-13-7-5-8-14-19/h3-4,11-12,19-22H,1-2,5-10,13-18H2/b11-3?,12-4?,24-23-
InChIKeyXXXHNPGDACULKH-GIGABNJFSA-N
XLogP7.02
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 57.02
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 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene?
The IUPAC name of 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene (CID 56630335) is 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene.
What is the SMILES notation for 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene?
The canonical SMILES for 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene is C1=CCC(C2CCCCC2)/N=N\C(C2CCCCC2)CC=CCC1.
What is the InChIKey of 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene?
The InChIKey is XXXHNPGDACULKH-GIGABNJFSA-N. The full InChI is InChI=1S/C22H36N2/c1-2-4-12-18-22(20-15-9-6-10-16-20)24-23-21(17-11-3-1)19-13-7-5-8-14-19/h3-4,11-12,19-22H,1-2,5-10,13-18H2/b11-3?,12-4?,24-23-.
What are the key properties of 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene?
3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene has a molecular weight of 328.54 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene is sourced from PubChem (CID 56630335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).