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

C10H19BrN2 — CID 158603118

IUPAC1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide
SMILESC=CC[N+]12CCC(CC1)C(N)C2.[Br-]
InChIInChI=1S/C10H19N2.BrH/c1-2-5-12-6-3-9(4-7-12)10(11)8-12;/h2,9-10H,1,3-8,11H2;1H/q+1;/p-1
InChIKeyKXVLMUVVEYGTTI-UHFFFAOYSA-M
MW247.18 g/mol
LogP-2.26
Rot. Bonds2

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

1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide (PubChem CID 158603118) has the molecular formula C10H19BrN2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide.

Molecular Properties

Compound Name1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide
PubChem CID158603118
Molecular FormulaC10H19BrN2
Molecular Weight247.18 g/mol
Exact Mass246.07
IUPAC Name1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide
SMILESC=CC[N+]12CCC(CC1)C(N)C2.[Br-]
InChIInChI=1S/C10H19N2.BrH/c1-2-5-12-6-3-9(4-7-12)10(11)8-12;/h2,9-10H,1,3-8,11H2;1H/q+1;/p-1
InChIKeyKXVLMUVVEYGTTI-UHFFFAOYSA-M
XLogP-2.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 5-2.26
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 bromide?
The IUPAC name of 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide (CID 158603118) is 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide.
What is the SMILES notation for 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide?
The canonical SMILES for 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide is C=CC[N+]12CCC(CC1)C(N)C2.[Br-].
What is the InChIKey of 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide?
The InChIKey is KXVLMUVVEYGTTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.BrH/c1-2-5-12-6-3-9(4-7-12)10(11)8-12;/h2,9-10H,1,3-8,11H2;1H/q+1;/p-1.
What are the key properties of 1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide?
1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-amine bromide has a molecular weight of 247.18 g/mol, XLogP of -2.26, 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 bromide is sourced from PubChem (CID 158603118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).