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

C33H60BrNO3 — CID 44659281

IUPAC2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-]
InChIInChI=1S/C33H59NO3.BrH/c1-10-11-12-13-14-15-16-17-18-19-22-34(8,9)23-24-37-30(35)21-20-27-25-28(32(2,3)4)31(36)29(26-27)33(5,6)7;/h25-26H,10-24H2,1-9H3;1H
InChIKeyAJPIFBLGOYEBIK-UHFFFAOYSA-N
MW598.75 g/mol
LogP5.46
Rot. Bonds17

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

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide (PubChem CID 44659281) has the molecular formula C33H60BrNO3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide
PubChem CID44659281
Molecular FormulaC33H60BrNO3
Molecular Weight598.75 g/mol
Exact Mass597.38
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-]
InChIInChI=1S/C33H59NO3.BrH/c1-10-11-12-13-14-15-16-17-18-19-22-34(8,9)23-24-37-30(35)21-20-27-25-28(32(2,3)4)31(36)29(26-27)33(5,6)7;/h25-26H,10-24H2,1-9H3;1H
InChIKeyAJPIFBLGOYEBIK-UHFFFAOYSA-N
XLogP5.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 55.46
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide (CID 44659281) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)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-dodecyl-dimethylazanium bromide?
The InChIKey is AJPIFBLGOYEBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59NO3.BrH/c1-10-11-12-13-14-15-16-17-18-19-22-34(8,9)23-24-37-30(35)21-20-27-25-28(32(2,3)4)31(36)29(26-27)33(5,6)7;/h25-26H,10-24H2,1-9H3;1H.
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-dodecyl-dimethylazanium bromide has a molecular weight of 598.75 g/mol, XLogP of 5.46, 17 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-dodecyl-dimethylazanium bromide is sourced from PubChem (CID 44659281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).