1-ethyl-1-octadecylpiperidin-1-ium bromide

C25H52BrN — CID 3043996

IUPAC1-ethyl-1-octadecylpiperidin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C25H52N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26(4-2)24-21-19-22-25-26;/h3-25H2,1-2H3;1H/q+1;/p-1
InChIKeyHUGRJSPXVGUTAR-UHFFFAOYSA-M
MW446.60 g/mol
LogP5.27
Rot. Bonds18

About 1-ethyl-1-octadecylpiperidin-1-ium bromide

1-ethyl-1-octadecylpiperidin-1-ium bromide (PubChem CID 3043996) has the molecular formula C25H52BrN and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-ethyl-1-octadecylpiperidin-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-1-octadecylpiperidin-1-ium bromide
PubChem CID3043996
Molecular FormulaC25H52BrN
Molecular Weight446.60 g/mol
Exact Mass445.33
IUPAC Name1-ethyl-1-octadecylpiperidin-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C25H52N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26(4-2)24-21-19-22-25-26;/h3-25H2,1-2H3;1H/q+1;/p-1
InChIKeyHUGRJSPXVGUTAR-UHFFFAOYSA-M
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-octadecylpiperidin-1-ium bromide?
The IUPAC name of 1-ethyl-1-octadecylpiperidin-1-ium bromide (CID 3043996) is 1-ethyl-1-octadecylpiperidin-1-ium bromide.
What is the SMILES notation for 1-ethyl-1-octadecylpiperidin-1-ium bromide?
The canonical SMILES for 1-ethyl-1-octadecylpiperidin-1-ium bromide is CCCCCCCCCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-].
What is the InChIKey of 1-ethyl-1-octadecylpiperidin-1-ium bromide?
The InChIKey is HUGRJSPXVGUTAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H52N.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26(4-2)24-21-19-22-25-26;/h3-25H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-octadecylpiperidin-1-ium bromide?
1-ethyl-1-octadecylpiperidin-1-ium bromide has a molecular weight of 446.60 g/mol, XLogP of 5.27, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-octadecylpiperidin-1-ium bromide is sourced from PubChem (CID 3043996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).