diethyl-icosyl-phenylazanium bromide

C30H56BrN — CID 163210919

IUPACdiethyl-icosyl-phenylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Br-]
InChIInChI=1S/C30H56N.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-31(5-2,6-3)30-27-24-23-25-28-30;/h23-25,27-28H,4-22,26,29H2,1-3H3;1H/q+1;/p-1
InChIKeyVKWSSZSUYSFBDJ-UHFFFAOYSA-M
MW510.69 g/mol
LogP7.08
Rot. Bonds22

About diethyl-icosyl-phenylazanium bromide

diethyl-icosyl-phenylazanium bromide (PubChem CID 163210919) has the molecular formula C30H56BrN and a molecular weight of 510.69 g/mol. Its IUPAC name is diethyl-icosyl-phenylazanium bromide.

Molecular Properties

Compound Namediethyl-icosyl-phenylazanium bromide
PubChem CID163210919
Molecular FormulaC30H56BrN
Molecular Weight510.69 g/mol
Exact Mass509.36
IUPAC Namediethyl-icosyl-phenylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Br-]
InChIInChI=1S/C30H56N.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-31(5-2,6-3)30-27-24-23-25-28-30;/h23-25,27-28H,4-22,26,29H2,1-3H3;1H/q+1;/p-1
InChIKeyVKWSSZSUYSFBDJ-UHFFFAOYSA-M
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 57.08
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

diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-octyl-phenylazanium iodide
CID 175060834
dodecyl-diethyl-phenylazanium chloride
CID 70521087
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
octadecyl(triphenyl)azanium bromide
CID 69305421
dioctyl(diphenyl)azanium bromide
CID 69327421
ethyl-octadecyl-diphenylazanium
CID 54523156
triphenyl(undecyl)azanium
CID 69395784
dihexyl(diphenyl)azanium
CID 18362526
ethyl-icosyl-diphenylazanium hydroxide
CID 70584575
diethyl-icosyl-(4-methylphenyl)azanium chloride
CID 20509239

Frequently Asked Questions

What is the IUPAC name of diethyl-icosyl-phenylazanium bromide?
The IUPAC name of diethyl-icosyl-phenylazanium bromide (CID 163210919) is diethyl-icosyl-phenylazanium bromide.
What is the SMILES notation for diethyl-icosyl-phenylazanium bromide?
The canonical SMILES for diethyl-icosyl-phenylazanium bromide is CCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccccc1.[Br-].
What is the InChIKey of diethyl-icosyl-phenylazanium bromide?
The InChIKey is VKWSSZSUYSFBDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H56N.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-31(5-2,6-3)30-27-24-23-25-28-30;/h23-25,27-28H,4-22,26,29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-icosyl-phenylazanium bromide?
diethyl-icosyl-phenylazanium bromide has a molecular weight of 510.69 g/mol, XLogP of 7.08, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-icosyl-phenylazanium bromide is sourced from PubChem (CID 163210919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).