2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide

C37H68BrNO3 — CID 10100815

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-]
InChIInChI=1S/C37H67NO3.BrH/c1-10-13-14-15-16-17-18-19-20-21-22-23-26-38(11-2,12-3)27-28-41-34(39)25-24-31-29-32(36(4,5)6)35(40)33(30-31)37(7,8)9;/h29-30H,10-28H2,1-9H3;1H
InChIKeyGIPZNSZCGNTPPD-UHFFFAOYSA-N
MW654.86 g/mol
LogP7.02
Rot. Bonds21

About 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide (PubChem CID 10100815) has the molecular formula C37H68BrNO3 and a molecular weight of 654.86 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide
PubChem CID10100815
Molecular FormulaC37H68BrNO3
Molecular Weight654.86 g/mol
Exact Mass653.44
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-]
InChIInChI=1S/C37H67NO3.BrH/c1-10-13-14-15-16-17-18-19-20-21-22-23-26-38(11-2,12-3)27-28-41-34(39)25-24-31-29-32(36(4,5)6)35(40)33(30-31)37(7,8)9;/h29-30H,10-28H2,1-9H3;1H
InChIKeyGIPZNSZCGNTPPD-UHFFFAOYSA-N
XLogP7.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
CID 3487243
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl-trimethylazanium bromide
CID 139775534
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide (CID 10100815) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide is CCCCCCCCCCCCCC[N+](CC)(CC)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-].
What is the InChIKey of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide?
The InChIKey is GIPZNSZCGNTPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67NO3.BrH/c1-10-13-14-15-16-17-18-19-20-21-22-23-26-38(11-2,12-3)27-28-41-34(39)25-24-31-29-32(36(4,5)6)35(40)33(30-31)37(7,8)9;/h29-30H,10-28H2,1-9H3;1H.
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide has a molecular weight of 654.86 g/mol, XLogP of 7.02, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide is sourced from PubChem (CID 10100815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).