[diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide

C43H58BrN — CID 174405516

IUPAC[diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)(c1ccccc1)c1ccccc1-c1ccccc1.[Br-]
InChIInChI=1S/C43H58N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28-37-44(2,3)43(39-31-22-18-23-32-39,40-33-24-19-25-34-40)42-36-27-26-35-41(42)38-29-20-17-21-30-38;/h17-27,29-36H,4-16,28,37H2,1-3H3;1H/q+1;/p-1
InChIKeyQIIYNIDOWMYXTG-UHFFFAOYSA-M
MW668.85 g/mol
LogP9.21
Rot. Bonds20

About [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide

[diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide (PubChem CID 174405516) has the molecular formula C43H58BrN and a molecular weight of 668.85 g/mol. Its IUPAC name is [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide.

Molecular Properties

Compound Name[diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide
PubChem CID174405516
Molecular FormulaC43H58BrN
Molecular Weight668.85 g/mol
Exact Mass667.38
IUPAC Name[diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)(c1ccccc1)c1ccccc1-c1ccccc1.[Br-]
InChIInChI=1S/C43H58N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28-37-44(2,3)43(39-31-22-18-23-32-39,40-33-24-19-25-34-40)42-36-27-26-35-41(42)38-29-20-17-21-30-38;/h17-27,29-36H,4-16,28,37H2,1-3H3;1H/q+1;/p-1
InChIKeyQIIYNIDOWMYXTG-UHFFFAOYSA-M
XLogP9.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 59.21
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
CID 151761205
1,1'-biphenyl;hexadecane
CID 173308514
hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium
CID 172854240
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
methyl(triphenyl)boranuide;tetraoctylazanium
CID 22102131
2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide
CID 21120041
dimethyl-octyl-phenylazanium
CID 54404840
octadecyl(triphenyl)azanium bromide
CID 69305421
diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-heptadecyl-phenylazanium
CID 163210934
methyl-phenyl-di(tridecyl)azanium
CID 90292596

Frequently Asked Questions

What is the IUPAC name of [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide?
The IUPAC name of [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide (CID 174405516) is [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide.
What is the SMILES notation for [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide?
The canonical SMILES for [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide is CCCCCCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)(c1ccccc1)c1ccccc1-c1ccccc1.[Br-].
What is the InChIKey of [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide?
The InChIKey is QIIYNIDOWMYXTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H58N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-28-37-44(2,3)43(39-31-22-18-23-32-39,40-33-24-19-25-34-40)42-36-27-26-35-41(42)38-29-20-17-21-30-38;/h17-27,29-36H,4-16,28,37H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide?
[diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide has a molecular weight of 668.85 g/mol, XLogP of 9.21, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-(2-phenylphenyl)methyl]-hexadecyl-dimethylazanium bromide is sourced from PubChem (CID 174405516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).