3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal

C10H18NO+ — CID 175711569

IUPAC3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal
SMILESO=CCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C10H18NO/c12-9-1-5-11-6-2-10(3-7-11)4-8-11/h9-10H,1-8H2/q+1
InChIKeyJDTHUIFMESHLRL-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.21
Rot. Bonds3

About 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal

3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal (PubChem CID 175711569) has the molecular formula C10H18NO+ and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal.

Molecular Properties

Compound Name3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal
PubChem CID175711569
Molecular FormulaC10H18NO+
Molecular Weight168.26 g/mol
Exact Mass168.14
IUPAC Name3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal
SMILESO=CCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C10H18NO/c12-9-1-5-11-6-2-10(3-7-11)4-8-11/h9-10H,1-8H2/q+1
InChIKeyJDTHUIFMESHLRL-UHFFFAOYSA-N
XLogP1.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal?
The IUPAC name of 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal (CID 175711569) is 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal.
What is the SMILES notation for 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal?
The canonical SMILES for 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal is O=CCC[N+]12CCC(CC1)CC2.
What is the InChIKey of 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal?
The InChIKey is JDTHUIFMESHLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO/c12-9-1-5-11-6-2-10(3-7-11)4-8-11/h9-10H,1-8H2/q+1.
What are the key properties of 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal?
3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal has a molecular weight of 168.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azoniabicyclo[2.2.2]octan-1-yl)propanal is sourced from PubChem (CID 175711569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).