docosyl-dimethyl-octylazanium bromide

C32H68BrN — CID 71367843

IUPACdocosyl-dimethyl-octylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC.[Br-]
InChIInChI=1S/C32H68N.BrH/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-33(3,4)31-29-27-12-10-8-6-2;/h5-32H2,1-4H3;1H/q+1;/p-1
InChIKeyPNJNFRZGYSYFQP-UHFFFAOYSA-M
MW546.81 g/mol
LogP8.25
Rot. Bonds28

About docosyl-dimethyl-octylazanium bromide

docosyl-dimethyl-octylazanium bromide (PubChem CID 71367843) has the molecular formula C32H68BrN and a molecular weight of 546.81 g/mol. Its IUPAC name is docosyl-dimethyl-octylazanium bromide.

Molecular Properties

Compound Namedocosyl-dimethyl-octylazanium bromide
PubChem CID71367843
Molecular FormulaC32H68BrN
Molecular Weight546.81 g/mol
Exact Mass545.45
IUPAC Namedocosyl-dimethyl-octylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC.[Br-]
InChIInChI=1S/C32H68N.BrH/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-33(3,4)31-29-27-12-10-8-6-2;/h5-32H2,1-4H3;1H/q+1;/p-1
InChIKeyPNJNFRZGYSYFQP-UHFFFAOYSA-M
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 58.25
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

6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315

Frequently Asked Questions

What is the IUPAC name of docosyl-dimethyl-octylazanium bromide?
The IUPAC name of docosyl-dimethyl-octylazanium bromide (CID 71367843) is docosyl-dimethyl-octylazanium bromide.
What is the SMILES notation for docosyl-dimethyl-octylazanium bromide?
The canonical SMILES for docosyl-dimethyl-octylazanium bromide is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC.[Br-].
What is the InChIKey of docosyl-dimethyl-octylazanium bromide?
The InChIKey is PNJNFRZGYSYFQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68N.BrH/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-33(3,4)31-29-27-12-10-8-6-2;/h5-32H2,1-4H3;1H/q+1;/p-1.
What are the key properties of docosyl-dimethyl-octylazanium bromide?
docosyl-dimethyl-octylazanium bromide has a molecular weight of 546.81 g/mol, XLogP of 8.25, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl-dimethyl-octylazanium bromide is sourced from PubChem (CID 71367843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).