9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane

C25H50N2 — CID 10809691

IUPAC9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCCCN1CC2CN(CCCCCC)CC(C1)C2(CC)CCCC
InChIInChI=1S/C25H50N2/c1-5-9-12-14-17-26-19-23-21-27(18-15-13-10-6-2)22-24(20-26)25(23,8-4)16-11-7-3/h23-24H,5-22H2,1-4H3
InChIKeyYIZICJPLNRYYNR-UHFFFAOYSA-N
MW378.69 g/mol
LogP6.60
Rot. Bonds14

About 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane

9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 10809691) has the molecular formula C25H50N2 and a molecular weight of 378.69 g/mol. Its IUPAC name is 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID10809691
Molecular FormulaC25H50N2
Molecular Weight378.69 g/mol
Exact Mass378.40
IUPAC Name9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCCCN1CC2CN(CCCCCC)CC(C1)C2(CC)CCCC
InChIInChI=1S/C25H50N2/c1-5-9-12-14-17-26-19-23-21-27(18-15-13-10-6-2)22-24(20-26)25(23,8-4)16-11-7-3/h23-24H,5-22H2,1-4H3
InChIKeyYIZICJPLNRYYNR-UHFFFAOYSA-N
XLogP6.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane (CID 10809691) is 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane is CCCCCCN1CC2CN(CCCCCC)CC(C1)C2(CC)CCCC.
What is the InChIKey of 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is YIZICJPLNRYYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2/c1-5-9-12-14-17-26-19-23-21-27(18-15-13-10-6-2)22-24(20-26)25(23,8-4)16-11-7-3/h23-24H,5-22H2,1-4H3.
What are the key properties of 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane?
9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 378.69 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-9-ethyl-3,7-dihexyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 10809691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).