didecyl-(4-hydroxybutyl)-methylazanium bromide

C25H54BrNO — CID 139956409

IUPACdidecyl-(4-hydroxybutyl)-methylazanium bromide
SMILESCCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCC.[Br-]
InChIInChI=1S/C25H54NO.BrH/c1-4-6-8-10-12-14-16-18-22-26(3,24-20-21-25-27)23-19-17-15-13-11-9-7-5-2;/h27H,4-25H2,1-3H3;1H/q+1;/p-1
InChIKeyNYMMLJZQHNNZDJ-UHFFFAOYSA-M
MW464.62 g/mol
LogP4.49
Rot. Bonds22

About didecyl-(4-hydroxybutyl)-methylazanium bromide

didecyl-(4-hydroxybutyl)-methylazanium bromide (PubChem CID 139956409) has the molecular formula C25H54BrNO and a molecular weight of 464.62 g/mol. Its IUPAC name is didecyl-(4-hydroxybutyl)-methylazanium bromide.

Molecular Properties

Compound Namedidecyl-(4-hydroxybutyl)-methylazanium bromide
PubChem CID139956409
Molecular FormulaC25H54BrNO
Molecular Weight464.62 g/mol
Exact Mass463.34
IUPAC Namedidecyl-(4-hydroxybutyl)-methylazanium bromide
SMILESCCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCC.[Br-]
InChIInChI=1S/C25H54NO.BrH/c1-4-6-8-10-12-14-16-18-22-26(3,24-20-21-25-27)23-19-17-15-13-11-9-7-5-2;/h27H,4-25H2,1-3H3;1H/q+1;/p-1
InChIKeyNYMMLJZQHNNZDJ-UHFFFAOYSA-M
XLogP4.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(undecyl)azanium iodide
CID 139956497
4-hydroxybutyl-methyl-octyl-pentylazanium chloride
CID 139955755
heptyl-hexyl-(4-hydroxybutyl)-methylazanium iodide
CID 139954163
3-hydroxypropyl-methyl-di(nonyl)azanium chloride
CID 139956736
3-hydroxypropyl-methyl-dioctylazanium iodide
CID 139954338
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
methyl-tri(undecyl)azanium bromide
CID 15066122
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
decyl-heptyl-hexyl-methylazanium
CID 87904248

Frequently Asked Questions

What is the IUPAC name of didecyl-(4-hydroxybutyl)-methylazanium bromide?
The IUPAC name of didecyl-(4-hydroxybutyl)-methylazanium bromide (CID 139956409) is didecyl-(4-hydroxybutyl)-methylazanium bromide.
What is the SMILES notation for didecyl-(4-hydroxybutyl)-methylazanium bromide?
The canonical SMILES for didecyl-(4-hydroxybutyl)-methylazanium bromide is CCCCCCCCCC[N+](C)(CCCCO)CCCCCCCCCC.[Br-].
What is the InChIKey of didecyl-(4-hydroxybutyl)-methylazanium bromide?
The InChIKey is NYMMLJZQHNNZDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54NO.BrH/c1-4-6-8-10-12-14-16-18-22-26(3,24-20-21-25-27)23-19-17-15-13-11-9-7-5-2;/h27H,4-25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of didecyl-(4-hydroxybutyl)-methylazanium bromide?
didecyl-(4-hydroxybutyl)-methylazanium bromide has a molecular weight of 464.62 g/mol, XLogP of 4.49, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl-(4-hydroxybutyl)-methylazanium bromide is sourced from PubChem (CID 139956409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).