1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine

C10H19N2+ — CID 22086895

IUPAC1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine
SMILESC=CC[N+]12CCC(CC1)C(N)C2
InChIInChI=1S/C10H19N2/c1-2-5-12-6-3-9(4-7-12)10(11)8-12/h2,9-10H,1,3-8,11H2/q+1
InChIKeyHVWOXWSKLYNGFI-UHFFFAOYSA-N
MW167.28 g/mol
LogP0.74
Rot. Bonds2

About 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine

1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine (PubChem CID 22086895) has the molecular formula C10H19N2+ and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine
PubChem CID22086895
Molecular FormulaC10H19N2+
Molecular Weight167.28 g/mol
Exact Mass167.15
IUPAC Name1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine
SMILESC=CC[N+]12CCC(CC1)C(N)C2
InChIInChI=1S/C10H19N2/c1-2-5-12-6-3-9(4-7-12)10(11)8-12/h2,9-10H,1,3-8,11H2/q+1
InChIKeyHVWOXWSKLYNGFI-UHFFFAOYSA-N
XLogP0.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine (CID 22086895) is 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine is C=CC[N+]12CCC(CC1)C(N)C2.
What is the InChIKey of 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine?
The InChIKey is HVWOXWSKLYNGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2/c1-2-5-12-6-3-9(4-7-12)10(11)8-12/h2,9-10H,1,3-8,11H2/q+1.
What are the key properties of 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine?
1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine has a molecular weight of 167.28 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 22086895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).