1-ethyl-1-pentadecylpiperidin-1-ium bromide

C22H46BrN — CID 3043995

IUPAC1-ethyl-1-pentadecylpiperidin-1-ium bromide
SMILESCCCCCCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C22H46N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-23(4-2)21-18-16-19-22-23;/h3-22H2,1-2H3;1H/q+1;/p-1
InChIKeyAFCDCFWEALPAIX-UHFFFAOYSA-M
MW404.52 g/mol
LogP4.10
Rot. Bonds15

About 1-ethyl-1-pentadecylpiperidin-1-ium bromide

1-ethyl-1-pentadecylpiperidin-1-ium bromide (PubChem CID 3043995) has the molecular formula C22H46BrN and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-ethyl-1-pentadecylpiperidin-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-1-pentadecylpiperidin-1-ium bromide
PubChem CID3043995
Molecular FormulaC22H46BrN
Molecular Weight404.52 g/mol
Exact Mass403.28
IUPAC Name1-ethyl-1-pentadecylpiperidin-1-ium bromide
SMILESCCCCCCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C22H46N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-23(4-2)21-18-16-19-22-23;/h3-22H2,1-2H3;1H/q+1;/p-1
InChIKeyAFCDCFWEALPAIX-UHFFFAOYSA-M
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-1-pentadecylpiperidin-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-pentadecylpiperidin-1-ium bromide?
The IUPAC name of 1-ethyl-1-pentadecylpiperidin-1-ium bromide (CID 3043995) is 1-ethyl-1-pentadecylpiperidin-1-ium bromide.
What is the SMILES notation for 1-ethyl-1-pentadecylpiperidin-1-ium bromide?
The canonical SMILES for 1-ethyl-1-pentadecylpiperidin-1-ium bromide is CCCCCCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-].
What is the InChIKey of 1-ethyl-1-pentadecylpiperidin-1-ium bromide?
The InChIKey is AFCDCFWEALPAIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-23(4-2)21-18-16-19-22-23;/h3-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-pentadecylpiperidin-1-ium bromide?
1-ethyl-1-pentadecylpiperidin-1-ium bromide has a molecular weight of 404.52 g/mol, XLogP of 4.10, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-pentadecylpiperidin-1-ium bromide is sourced from PubChem (CID 3043995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).