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

C31H56NO3+ — CID 3487243

IUPACdecyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H55NO3/c1-10-11-12-13-14-15-16-17-20-32(8,9)21-22-35-28(33)19-18-25-23-26(30(2,3)4)29(34)27(24-25)31(5,6)7/h23-24H,10-22H2,1-9H3/p+1
InChIKeyDFCITNRFKNPTFV-UHFFFAOYSA-O
MW490.79 g/mol
LogP7.68
Rot. Bonds15

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

decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium (PubChem CID 3487243) has the molecular formula C31H56NO3+ and a molecular weight of 490.79 g/mol. Its IUPAC name is decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
PubChem CID3487243
Molecular FormulaC31H56NO3+
Molecular Weight490.79 g/mol
Exact Mass490.43
IUPAC Namedecyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C31H55NO3/c1-10-11-12-13-14-15-16-17-20-32(8,9)21-22-35-28(33)19-18-25-23-26(30(2,3)4)29(34)27(24-25)31(5,6)7/h23-24H,10-22H2,1-9H3/p+1
InChIKeyDFCITNRFKNPTFV-UHFFFAOYSA-O
XLogP7.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.79
LogP ≤ 57.68
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

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-diethyl-tetradecylazanium bromide
CID 10100815
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
CID 12988676
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
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 decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium?
The IUPAC name of decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium (CID 3487243) is decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium.
What is the SMILES notation for decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium?
The canonical SMILES for decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium is CCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium?
The InChIKey is DFCITNRFKNPTFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H55NO3/c1-10-11-12-13-14-15-16-17-20-32(8,9)21-22-35-28(33)19-18-25-23-26(30(2,3)4)29(34)27(24-25)31(5,6)7/h23-24H,10-22H2,1-9H3/p+1.
What are the key properties of decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium?
decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium has a molecular weight of 490.79 g/mol, XLogP of 7.68, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]-dimethylazanium is sourced from PubChem (CID 3487243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).