5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide

C28H50BrCl2NO — CID 170555298

IUPAC5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide
SMILESCCCCCCCCCCCC(CCCC[NH+](CC)CC)CCOc1ccc(Cl)c(Cl)c1.[Br-]
InChIInChI=1S/C28H49Cl2NO.BrH/c1-4-7-8-9-10-11-12-13-14-17-25(18-15-16-22-31(5-2)6-3)21-23-32-26-19-20-27(29)28(30)24-26;/h19-20,24-25H,4-18,21-23H2,1-3H3;1H
InChIKeyJNTCPESARPRHDS-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.40
Rot. Bonds21

About 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide

5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide (PubChem CID 170555298) has the molecular formula C28H50BrCl2NO and a molecular weight of 567.52 g/mol. Its IUPAC name is 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide.

Molecular Properties

Compound Name5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide
PubChem CID170555298
Molecular FormulaC28H50BrCl2NO
Molecular Weight567.52 g/mol
Exact Mass565.25
IUPAC Name5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide
SMILESCCCCCCCCCCCC(CCCC[NH+](CC)CC)CCOc1ccc(Cl)c(Cl)c1.[Br-]
InChIInChI=1S/C28H49Cl2NO.BrH/c1-4-7-8-9-10-11-12-13-14-17-25(18-15-16-22-31(5-2)6-3)21-23-32-26-19-20-27(29)28(30)24-26;/h19-20,24-25H,4-18,21-23H2,1-3H3;1H
InChIKeyJNTCPESARPRHDS-UHFFFAOYSA-N
XLogP5.40
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide
CID 163558353
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CID 102724082
diethyl-[5-(4-fluorophenoxy)pentyl]azanium
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diethyl(6-phenoxyhexyl)azanium
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1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
5-(3,4-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 62485763
(4-butoxyphenyl)-(3,4-dichlorophenyl)methanol
CID 105133325
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672
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CID 101293566
1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene
CID 156682474

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide?
The IUPAC name of 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide (CID 170555298) is 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide.
What is the SMILES notation for 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide?
The canonical SMILES for 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide is CCCCCCCCCCCC(CCCC[NH+](CC)CC)CCOc1ccc(Cl)c(Cl)c1.[Br-].
What is the InChIKey of 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide?
The InChIKey is JNTCPESARPRHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49Cl2NO.BrH/c1-4-7-8-9-10-11-12-13-14-17-25(18-15-16-22-31(5-2)6-3)21-23-32-26-19-20-27(29)28(30)24-26;/h19-20,24-25H,4-18,21-23H2,1-3H3;1H.
What are the key properties of 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide?
5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide has a molecular weight of 567.52 g/mol, XLogP of 5.40, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide is sourced from PubChem (CID 170555298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).