(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene

C22H37N — CID 22816624

IUPAC(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene
SMILESCCCC1(CC/C2=N\CC/C=C/CC/C=C/CC2)CCCCC1
InChIInChI=1S/C22H37N/c1-2-16-22(17-11-9-12-18-22)19-15-21-14-10-7-5-3-4-6-8-13-20-23-21/h5-8H,2-4,9-20H2,1H3/b7-5+,8-6+,23-21-
InChIKeyQTJXVKWMPYGSRA-OWALUKODSA-N
MW315.55 g/mol
LogP7.03
Rot. Bonds5

About (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene

(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene (PubChem CID 22816624) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene
PubChem CID22816624
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Name(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene
SMILESCCCC1(CC/C2=N\CC/C=C/CC/C=C/CC2)CCCCC1
InChIInChI=1S/C22H37N/c1-2-16-22(17-11-9-12-18-22)19-15-21-14-10-7-5-3-4-6-8-13-20-23-21/h5-8H,2-4,9-20H2,1H3/b7-5+,8-6+,23-21-
InChIKeyQTJXVKWMPYGSRA-OWALUKODSA-N
XLogP7.03
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 ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene?
The IUPAC name of (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene (CID 22816624) is (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene.
What is the SMILES notation for (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene?
The canonical SMILES for (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene is CCCC1(CC/C2=N\CC/C=C/CC/C=C/CC2)CCCCC1.
What is the InChIKey of (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene?
The InChIKey is QTJXVKWMPYGSRA-OWALUKODSA-N. The full InChI is InChI=1S/C22H37N/c1-2-16-22(17-11-9-12-18-22)19-15-21-14-10-7-5-3-4-6-8-13-20-23-21/h5-8H,2-4,9-20H2,1H3/b7-5+,8-6+,23-21-.
What are the key properties of (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene?
(5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene has a molecular weight of 315.55 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-2-[2-(1-propylcyclohexyl)ethyl]-1-azacyclododeca-1,5,9-triene is sourced from PubChem (CID 22816624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).