1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide

C12H22BrN — CID 53428117

IUPAC1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide
SMILESC=CC=CC[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C12H22N.BrH/c1-3-5-7-10-13(4-2)11-8-6-9-12-13;/h3,5,7H,1,4,6,8-12H2,2H3;1H/q+1;/p-1
InChIKeyORPYWROWSIWKGO-UHFFFAOYSA-M
MW260.22 g/mol
LogP-0.25
Rot. Bonds4

About 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide

1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide (PubChem CID 53428117) has the molecular formula C12H22BrN and a molecular weight of 260.22 g/mol. Its IUPAC name is 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide
PubChem CID53428117
Molecular FormulaC12H22BrN
Molecular Weight260.22 g/mol
Exact Mass259.09
IUPAC Name1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide
SMILESC=CC=CC[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C12H22N.BrH/c1-3-5-7-10-13(4-2)11-8-6-9-12-13;/h3,5,7H,1,4,6,8-12H2,2H3;1H/q+1;/p-1
InChIKeyORPYWROWSIWKGO-UHFFFAOYSA-M
XLogP-0.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide 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 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide?
The IUPAC name of 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide (CID 53428117) is 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide.
What is the SMILES notation for 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide?
The canonical SMILES for 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide is C=CC=CC[N+]1(CC)CCCCC1.[Br-].
What is the InChIKey of 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide?
The InChIKey is ORPYWROWSIWKGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22N.BrH/c1-3-5-7-10-13(4-2)11-8-6-9-12-13;/h3,5,7H,1,4,6,8-12H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide?
1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide has a molecular weight of 260.22 g/mol, XLogP of -0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-penta-2,4-dienylpiperidin-1-ium bromide is sourced from PubChem (CID 53428117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).