2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene

C22H37N — CID 56991544

IUPAC2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
SMILESCCCCCC1/C=N\C(C2CCCCC2)CC=CCCC=CC1
InChIInChI=1S/C22H37N/c1-2-3-9-14-20-15-10-6-4-5-7-13-18-22(23-19-20)21-16-11-8-12-17-21/h6-7,10,13,19-22H,2-5,8-9,11-12,14-18H2,1H3/b10-6?,13-7?,23-19-
InChIKeyJRGYZGRUEDVXTH-HSHKZNNISA-N
MW315.55 g/mol
LogP6.89
Rot. Bonds5

About 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene

2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene (PubChem CID 56991544) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene.

Molecular Properties

Compound Name2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
PubChem CID56991544
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
SMILESCCCCCC1/C=N\C(C2CCCCC2)CC=CCCC=CC1
InChIInChI=1S/C22H37N/c1-2-3-9-14-20-15-10-6-4-5-7-13-18-22(23-19-20)21-16-11-8-12-17-21/h6-7,10,13,19-22H,2-5,8-9,11-12,14-18H2,1H3/b10-6?,13-7?,23-19-
InChIKeyJRGYZGRUEDVXTH-HSHKZNNISA-N
XLogP6.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene?
The IUPAC name of 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene (CID 56991544) is 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene.
What is the SMILES notation for 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene?
The canonical SMILES for 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene is CCCCCC1/C=N\C(C2CCCCC2)CC=CCCC=CC1.
What is the InChIKey of 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene?
The InChIKey is JRGYZGRUEDVXTH-HSHKZNNISA-N. The full InChI is InChI=1S/C22H37N/c1-2-3-9-14-20-15-10-6-4-5-7-13-18-22(23-19-20)21-16-11-8-12-17-21/h6-7,10,13,19-22H,2-5,8-9,11-12,14-18H2,1H3/b10-6?,13-7?,23-19-.
What are the key properties of 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene?
2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene has a molecular weight of 315.55 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene is sourced from PubChem (CID 56991544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).