1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane

C12H24N+ — CID 13660

IUPAC1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane
SMILESCC12CCC(C[N+](C)(C)C1)C2(C)C
InChIInChI=1S/C12H24N/c1-11(2)10-6-7-12(11,3)9-13(4,5)8-10/h10H,6-9H2,1-5H3/q+1
InChIKeyAMTHKVRAVJJVJT-UHFFFAOYSA-N
MW182.33 g/mol
LogP2.52
Rot. Bonds

About 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane

1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane (PubChem CID 13660) has the molecular formula C12H24N+ and a molecular weight of 182.33 g/mol. Its IUPAC name is 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane
PubChem CID13660
Molecular FormulaC12H24N+
Molecular Weight182.33 g/mol
Exact Mass182.19
IUPAC Name1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane
SMILESCC12CCC(C[N+](C)(C)C1)C2(C)C
InChIInChI=1S/C12H24N/c1-11(2)10-6-7-12(11,3)9-13(4,5)8-10/h10H,6-9H2,1-5H3/q+1
InChIKeyAMTHKVRAVJJVJT-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane?
The IUPAC name of 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane (CID 13660) is 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane?
The canonical SMILES for 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane is CC12CCC(C[N+](C)(C)C1)C2(C)C.
What is the InChIKey of 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane?
The InChIKey is AMTHKVRAVJJVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N/c1-11(2)10-6-7-12(11,3)9-13(4,5)8-10/h10H,6-9H2,1-5H3/q+1.
What are the key properties of 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane?
1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane has a molecular weight of 182.33 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,8,8-pentamethyl-3-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 13660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).