3,3-dipropyl-1-azacyclododeca-1,5,9-triene

C17H29N — CID 70540920

IUPAC3,3-dipropyl-1-azacyclododeca-1,5,9-triene
SMILESCCCC1(CCC)/C=N/CCC=CCCC=CC1
InChIInChI=1S/C17H29N/c1-3-12-17(13-4-2)14-10-8-6-5-7-9-11-15-18-16-17/h7-10,16H,3-6,11-15H2,1-2H3/b9-7?,10-8?,18-16+
InChIKeyWETVROIRBVILGG-RXFYXMRISA-N
MW247.43 g/mol
LogP5.33
Rot. Bonds4

About 3,3-dipropyl-1-azacyclododeca-1,5,9-triene

3,3-dipropyl-1-azacyclododeca-1,5,9-triene (PubChem CID 70540920) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 3,3-dipropyl-1-azacyclododeca-1,5,9-triene.

Molecular Properties

Compound Name3,3-dipropyl-1-azacyclododeca-1,5,9-triene
PubChem CID70540920
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name3,3-dipropyl-1-azacyclododeca-1,5,9-triene
SMILESCCCC1(CCC)/C=N/CCC=CCCC=CC1
InChIInChI=1S/C17H29N/c1-3-12-17(13-4-2)14-10-8-6-5-7-9-11-15-18-16-17/h7-10,16H,3-6,11-15H2,1-2H3/b9-7?,10-8?,18-16+
InChIKeyWETVROIRBVILGG-RXFYXMRISA-N
XLogP5.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.33
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 3,3-dipropyl-1-azacyclododeca-1,5,9-triene?
The IUPAC name of 3,3-dipropyl-1-azacyclododeca-1,5,9-triene (CID 70540920) is 3,3-dipropyl-1-azacyclododeca-1,5,9-triene.
What is the SMILES notation for 3,3-dipropyl-1-azacyclododeca-1,5,9-triene?
The canonical SMILES for 3,3-dipropyl-1-azacyclododeca-1,5,9-triene is CCCC1(CCC)/C=N/CCC=CCCC=CC1.
What is the InChIKey of 3,3-dipropyl-1-azacyclododeca-1,5,9-triene?
The InChIKey is WETVROIRBVILGG-RXFYXMRISA-N. The full InChI is InChI=1S/C17H29N/c1-3-12-17(13-4-2)14-10-8-6-5-7-9-11-15-18-16-17/h7-10,16H,3-6,11-15H2,1-2H3/b9-7?,10-8?,18-16+.
What are the key properties of 3,3-dipropyl-1-azacyclododeca-1,5,9-triene?
3,3-dipropyl-1-azacyclododeca-1,5,9-triene has a molecular weight of 247.43 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dipropyl-1-azacyclododeca-1,5,9-triene is sourced from PubChem (CID 70540920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).