7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene

C12H22N2 — CID 67428632

IUPAC7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene
SMILESCCCCCC1=CC2CNCC(C1)N2
InChIInChI=1S/C12H22N2/c1-2-3-4-5-10-6-11-8-13-9-12(7-10)14-11/h6,11-14H,2-5,7-9H2,1H3
InChIKeyWLMSVGRITHQHAM-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.83
Rot. Bonds4

About 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene

7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene (PubChem CID 67428632) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene
PubChem CID67428632
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene
SMILESCCCCCC1=CC2CNCC(C1)N2
InChIInChI=1S/C12H22N2/c1-2-3-4-5-10-6-11-8-13-9-12(7-10)14-11/h6,11-14H,2-5,7-9H2,1H3
InChIKeyWLMSVGRITHQHAM-UHFFFAOYSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene (CID 67428632) is 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene is CCCCCC1=CC2CNCC(C1)N2.
What is the InChIKey of 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene?
The InChIKey is WLMSVGRITHQHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-2-3-4-5-10-6-11-8-13-9-12(7-10)14-11/h6,11-14H,2-5,7-9H2,1H3.
What are the key properties of 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene?
7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene has a molecular weight of 194.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentyl-3,9-diazabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 67428632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).