trimethyl(pentacontyl)azanium bromide

C53H110BrN — CID 118223247

IUPACtrimethyl(pentacontyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C53H110N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54(2,3)4;/h5-53H2,1-4H3;1H/q+1;/p-1
InChIKeyPXUIQYBOZPLUTE-UHFFFAOYSA-M
MW841.37 g/mol
LogP16.44
Rot. Bonds49

About trimethyl(pentacontyl)azanium bromide

trimethyl(pentacontyl)azanium bromide (PubChem CID 118223247) has the molecular formula C53H110BrN and a molecular weight of 841.37 g/mol. Its IUPAC name is trimethyl(pentacontyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl(pentacontyl)azanium bromide
PubChem CID118223247
Molecular FormulaC53H110BrN
Molecular Weight841.37 g/mol
Exact Mass839.78
IUPAC Nametrimethyl(pentacontyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C53H110N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54(2,3)4;/h5-53H2,1-4H3;1H/q+1;/p-1
InChIKeyPXUIQYBOZPLUTE-UHFFFAOYSA-M
XLogP16.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds49
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.37
LogP ≤ 516.44
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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Related Compounds

azane;trimethyl(octyl)azanium;bromide
CID 175301747
phosphanium;dodecyl(trimethyl)azanium;dibromide
CID 158330672
dodecyl(trimethyl)azanium;bromide;dihydrobromide
CID 173358301
bis(trimethyl(octadecyl)azanium);bromide;chloride
CID 155665439
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
hexadecyl(trimethyl)azanium;methanol;bromide
CID 160928079
azane;trimethyl(tetradecyl)azanium;bromide;hydrochloride
CID 174902264
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
butyl(trimethyl)azanium;trimethyl(octyl)azanium
CID 87103767
trimethyl(octyl)azanium;trihydrobromide
CID 173358284

Frequently Asked Questions

What is the IUPAC name of trimethyl(pentacontyl)azanium bromide?
The IUPAC name of trimethyl(pentacontyl)azanium bromide (CID 118223247) is trimethyl(pentacontyl)azanium bromide.
What is the SMILES notation for trimethyl(pentacontyl)azanium bromide?
The canonical SMILES for trimethyl(pentacontyl)azanium bromide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl(pentacontyl)azanium bromide?
The InChIKey is PXUIQYBOZPLUTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H110N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54(2,3)4;/h5-53H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(pentacontyl)azanium bromide?
trimethyl(pentacontyl)azanium bromide has a molecular weight of 841.37 g/mol, XLogP of 16.44, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(pentacontyl)azanium bromide is sourced from PubChem (CID 118223247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).