diethyl-icosyl-(4-methylphenyl)azanium chloride

C31H58ClN — CID 20509239

IUPACdiethyl-icosyl-(4-methylphenyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C31H58N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32(6-2,7-3)31-27-25-30(4)26-28-31;/h25-28H,5-24,29H2,1-4H3;1H/q+1;/p-1
InChIKeyOVKLBOPVBOOQJJ-UHFFFAOYSA-M
MW480.27 g/mol
LogP7.39
Rot. Bonds22

About diethyl-icosyl-(4-methylphenyl)azanium chloride

diethyl-icosyl-(4-methylphenyl)azanium chloride (PubChem CID 20509239) has the molecular formula C31H58ClN and a molecular weight of 480.27 g/mol. Its IUPAC name is diethyl-icosyl-(4-methylphenyl)azanium chloride.

Molecular Properties

Compound Namediethyl-icosyl-(4-methylphenyl)azanium chloride
PubChem CID20509239
Molecular FormulaC31H58ClN
Molecular Weight480.27 g/mol
Exact Mass479.43
IUPAC Namediethyl-icosyl-(4-methylphenyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C31H58N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32(6-2,7-3)31-27-25-30(4)26-28-31;/h25-28H,5-24,29H2,1-4H3;1H/q+1;/p-1
InChIKeyOVKLBOPVBOOQJJ-UHFFFAOYSA-M
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.27
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-diethyl-phenylazanium chloride
CID 70521087
hexyl-dimethyl-(4-methylphenyl)azanium chloride
CID 20509090
diethyl-hexadecyl-phenylazanium bromide
CID 163210930
diethyl-heptadecyl-phenylazanium
CID 163210934
diethyl-icosyl-phenylazanium bromide
CID 163210919
diethyl-octyl-phenylazanium iodide
CID 175060834
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
(4-methylphenyl)-tripropylazanium hydroxide
CID 176891464
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
CID 101113439
decane;sulfane;toluene
CID 157105742
formaldehyde;hexane;1,4-xylene
CID 143308406

Frequently Asked Questions

What is the IUPAC name of diethyl-icosyl-(4-methylphenyl)azanium chloride?
The IUPAC name of diethyl-icosyl-(4-methylphenyl)azanium chloride (CID 20509239) is diethyl-icosyl-(4-methylphenyl)azanium chloride.
What is the SMILES notation for diethyl-icosyl-(4-methylphenyl)azanium chloride?
The canonical SMILES for diethyl-icosyl-(4-methylphenyl)azanium chloride is CCCCCCCCCCCCCCCCCCCC[N+](CC)(CC)c1ccc(C)cc1.[Cl-].
What is the InChIKey of diethyl-icosyl-(4-methylphenyl)azanium chloride?
The InChIKey is OVKLBOPVBOOQJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H58N.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32(6-2,7-3)31-27-25-30(4)26-28-31;/h25-28H,5-24,29H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-icosyl-(4-methylphenyl)azanium chloride?
diethyl-icosyl-(4-methylphenyl)azanium chloride has a molecular weight of 480.27 g/mol, XLogP of 7.39, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-icosyl-(4-methylphenyl)azanium chloride is sourced from PubChem (CID 20509239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).