diethyl(18-phenyloctadecyl)azanium chloride

C28H52ClN — CID 70621392

IUPACdiethyl(18-phenyloctadecyl)azanium chloride
SMILESCC[NH+](CC)CCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-]
InChIInChI=1S/C28H51N.ClH/c1-3-29(4-2)27-23-18-16-14-12-10-8-6-5-7-9-11-13-15-17-20-24-28-25-21-19-22-26-28;/h19,21-22,25-26H,3-18,20,23-24,27H2,1-2H3;1H
InChIKeyXARADLBWXLYBAB-UHFFFAOYSA-N
MW438.18 g/mol
LogP4.40
Rot. Bonds21

About diethyl(18-phenyloctadecyl)azanium chloride

diethyl(18-phenyloctadecyl)azanium chloride (PubChem CID 70621392) has the molecular formula C28H52ClN and a molecular weight of 438.18 g/mol. Its IUPAC name is diethyl(18-phenyloctadecyl)azanium chloride.

Molecular Properties

Compound Namediethyl(18-phenyloctadecyl)azanium chloride
PubChem CID70621392
Molecular FormulaC28H52ClN
Molecular Weight438.18 g/mol
Exact Mass437.38
IUPAC Namediethyl(18-phenyloctadecyl)azanium chloride
SMILESCC[NH+](CC)CCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-]
InChIInChI=1S/C28H51N.ClH/c1-3-29(4-2)27-23-18-16-14-12-10-8-6-5-7-9-11-13-15-17-20-24-28-25-21-19-22-26-28;/h19,21-22,25-26H,3-18,20,23-24,27H2,1-2H3;1H
InChIKeyXARADLBWXLYBAB-UHFFFAOYSA-N
XLogP4.40
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.18
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl(16-phenylhexadecyl)azanium chloride
CID 70621692
ethyl-methyl-(13-phenyltridecyl)azanium chloride
CID 158524301
dimethyl(9-phenylnonyl)azanium dichloride
CID 87468123
dimethyl(14-phenyltetradecyl)azanium chloride
CID 70621589
dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate
CID 70271665
dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate
CID 70269048
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
bis[3-(dimethylazaniumyl)propyl]-(3-phenylpropyl)azanium
CID 7047061

Frequently Asked Questions

What is the IUPAC name of diethyl(18-phenyloctadecyl)azanium chloride?
The IUPAC name of diethyl(18-phenyloctadecyl)azanium chloride (CID 70621392) is diethyl(18-phenyloctadecyl)azanium chloride.
What is the SMILES notation for diethyl(18-phenyloctadecyl)azanium chloride?
The canonical SMILES for diethyl(18-phenyloctadecyl)azanium chloride is CC[NH+](CC)CCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-].
What is the InChIKey of diethyl(18-phenyloctadecyl)azanium chloride?
The InChIKey is XARADLBWXLYBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N.ClH/c1-3-29(4-2)27-23-18-16-14-12-10-8-6-5-7-9-11-13-15-17-20-24-28-25-21-19-22-26-28;/h19,21-22,25-26H,3-18,20,23-24,27H2,1-2H3;1H.
What are the key properties of diethyl(18-phenyloctadecyl)azanium chloride?
diethyl(18-phenyloctadecyl)azanium chloride has a molecular weight of 438.18 g/mol, XLogP of 4.40, 21 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(18-phenyloctadecyl)azanium chloride is sourced from PubChem (CID 70621392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).