triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide

C15H32Br2N2 — CID 12004679

IUPACtriethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide
SMILESBr.CC[N+](CC)(CC)C/C=C/CN1CCCCC1.[Br-]
InChIInChI=1S/C15H31N2.2BrH/c1-4-17(5-2,6-3)15-11-10-14-16-12-8-7-9-13-16;;/h10-11H,4-9,12-15H2,1-3H3;2*1H/q+1;;/p-1/b11-10+;;
InChIKeyJFEWSUHTKQMRDM-BGNBUWATSA-M
MW400.24 g/mol
LogP0.49
Rot. Bonds7

About triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide

triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide (PubChem CID 12004679) has the molecular formula C15H32Br2N2 and a molecular weight of 400.24 g/mol. Its IUPAC name is triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide.

Molecular Properties

Compound Nametriethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide
PubChem CID12004679
Molecular FormulaC15H32Br2N2
Molecular Weight400.24 g/mol
Exact Mass398.09
IUPAC Nametriethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide
SMILESBr.CC[N+](CC)(CC)C/C=C/CN1CCCCC1.[Br-]
InChIInChI=1S/C15H31N2.2BrH/c1-4-17(5-2,6-3)15-11-10-14-16-12-8-7-9-13-16;;/h10-11H,4-9,12-15H2,1-3H3;2*1H/q+1;;/p-1/b11-10+;;
InChIKeyJFEWSUHTKQMRDM-BGNBUWATSA-M
XLogP0.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide?
The IUPAC name of triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide (CID 12004679) is triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide.
What is the SMILES notation for triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide?
The canonical SMILES for triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide is Br.CC[N+](CC)(CC)C/C=C/CN1CCCCC1.[Br-].
What is the InChIKey of triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide?
The InChIKey is JFEWSUHTKQMRDM-BGNBUWATSA-M. The full InChI is InChI=1S/C15H31N2.2BrH/c1-4-17(5-2,6-3)15-11-10-14-16-12-8-7-9-13-16;;/h10-11H,4-9,12-15H2,1-3H3;2*1H/q+1;;/p-1/b11-10+;;.
What are the key properties of triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide?
triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide has a molecular weight of 400.24 g/mol, XLogP of 0.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(E)-4-piperidin-1-ylbut-2-enyl]azanium;bromide;hydrobromide is sourced from PubChem (CID 12004679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).