3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

C29H58N2 — CID 10694152

IUPAC3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCCCCCCCN1CC2CN(CCCCCCCCCC)CC(C1)C2(C)C
InChIInChI=1S/C29H58N2/c1-5-7-9-11-13-15-17-19-21-30-23-27-25-31(26-28(24-30)29(27,3)4)22-20-18-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3
InChIKeyFEBZYXXWHOLBOH-UHFFFAOYSA-N
MW434.80 g/mol
LogP8.16
Rot. Bonds18

About 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 10694152) has the molecular formula C29H58N2 and a molecular weight of 434.80 g/mol. Its IUPAC name is 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID10694152
Molecular FormulaC29H58N2
Molecular Weight434.80 g/mol
Exact Mass434.46
IUPAC Name3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCCCCCCCN1CC2CN(CCCCCCCCCC)CC(C1)C2(C)C
InChIInChI=1S/C29H58N2/c1-5-7-9-11-13-15-17-19-21-30-23-27-25-31(26-28(24-30)29(27,3)4)22-20-18-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3
InChIKeyFEBZYXXWHOLBOH-UHFFFAOYSA-N
XLogP8.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 58.16
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 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 10694152) is 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is CCCCCCCCCCN1CC2CN(CCCCCCCCCC)CC(C1)C2(C)C.
What is the InChIKey of 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is FEBZYXXWHOLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N2/c1-5-7-9-11-13-15-17-19-21-30-23-27-25-31(26-28(24-30)29(27,3)4)22-20-18-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3.
What are the key properties of 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 434.80 g/mol, XLogP of 8.16, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-didecyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 10694152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).