1-ethyl-1-undecylpiperidin-1-ium bromide

C18H38BrN — CID 3044494

IUPAC1-ethyl-1-undecylpiperidin-1-ium bromide
SMILESCCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C18H38N.BrH/c1-3-5-6-7-8-9-10-11-13-16-19(4-2)17-14-12-15-18-19;/h3-18H2,1-2H3;1H/q+1;/p-1
InChIKeyHSCCZKRYYGERQS-UHFFFAOYSA-M
MW348.41 g/mol
LogP2.54
Rot. Bonds11

About 1-ethyl-1-undecylpiperidin-1-ium bromide

1-ethyl-1-undecylpiperidin-1-ium bromide (PubChem CID 3044494) has the molecular formula C18H38BrN and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-ethyl-1-undecylpiperidin-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-1-undecylpiperidin-1-ium bromide
PubChem CID3044494
Molecular FormulaC18H38BrN
Molecular Weight348.41 g/mol
Exact Mass347.22
IUPAC Name1-ethyl-1-undecylpiperidin-1-ium bromide
SMILESCCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-]
InChIInChI=1S/C18H38N.BrH/c1-3-5-6-7-8-9-10-11-13-16-19(4-2)17-14-12-15-18-19;/h3-18H2,1-2H3;1H/q+1;/p-1
InChIKeyHSCCZKRYYGERQS-UHFFFAOYSA-M
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.54
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-undecylpiperidin-1-ium bromide?
The IUPAC name of 1-ethyl-1-undecylpiperidin-1-ium bromide (CID 3044494) is 1-ethyl-1-undecylpiperidin-1-ium bromide.
What is the SMILES notation for 1-ethyl-1-undecylpiperidin-1-ium bromide?
The canonical SMILES for 1-ethyl-1-undecylpiperidin-1-ium bromide is CCCCCCCCCCC[N+]1(CC)CCCCC1.[Br-].
What is the InChIKey of 1-ethyl-1-undecylpiperidin-1-ium bromide?
The InChIKey is HSCCZKRYYGERQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H38N.BrH/c1-3-5-6-7-8-9-10-11-13-16-19(4-2)17-14-12-15-18-19;/h3-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-undecylpiperidin-1-ium bromide?
1-ethyl-1-undecylpiperidin-1-ium bromide has a molecular weight of 348.41 g/mol, XLogP of 2.54, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-undecylpiperidin-1-ium bromide is sourced from PubChem (CID 3044494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).