3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane

C23H46N2 — CID 10712869

IUPAC3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(CCCC)CC(C1)C2(CCCC)CCCC
InChIInChI=1S/C23H46N2/c1-5-9-13-23(14-10-6-2)21-17-24(15-11-7-3)18-22(23)20-25(19-21)16-12-8-4/h21-22H,5-20H2,1-4H3
InChIKeyCTWVCLWNZABWDA-UHFFFAOYSA-N
MW350.64 g/mol
LogP5.82
Rot. Bonds12

About 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane

3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 10712869) has the molecular formula C23H46N2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID10712869
Molecular FormulaC23H46N2
Molecular Weight350.64 g/mol
Exact Mass350.37
IUPAC Name3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(CCCC)CC(C1)C2(CCCC)CCCC
InChIInChI=1S/C23H46N2/c1-5-9-13-23(14-10-6-2)21-17-24(15-11-7-3)18-22(23)20-25(19-21)16-12-8-4/h21-22H,5-20H2,1-4H3
InChIKeyCTWVCLWNZABWDA-UHFFFAOYSA-N
XLogP5.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane (CID 10712869) is 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane is CCCCN1CC2CN(CCCC)CC(C1)C2(CCCC)CCCC.
What is the InChIKey of 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is CTWVCLWNZABWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2/c1-5-9-13-23(14-10-6-2)21-17-24(15-11-7-3)18-22(23)20-25(19-21)16-12-8-4/h21-22H,5-20H2,1-4H3.
What are the key properties of 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane?
3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 350.64 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9,9-tetrabutyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 10712869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).