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

C37H68BrNO3 — CID 44655464

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

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

2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide (PubChem CID 44655464) 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-hexadecyl-dimethylazanium bromide.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide
PubChem CID44655464
Molecular FormulaC37H68BrNO3
Molecular Weight654.86 g/mol
Exact Mass653.44
IUPAC Name2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-]
InChIInChI=1S/C37H67NO3.BrH/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38(8,9)27-28-41-34(39)25-24-31-29-32(36(2,3)4)35(40)33(30-31)37(5,6)7;/h29-30H,10-28H2,1-9H3;1H
InChIKeyYSNNGRGIVXRCFE-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide?
The IUPAC name of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide (CID 44655464) is 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide.
What is the SMILES notation for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide?
The canonical SMILES for 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide is CCCCCCCCCCCCCCCC[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-hexadecyl-dimethylazanium bromide?
The InChIKey is YSNNGRGIVXRCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67NO3.BrH/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38(8,9)27-28-41-34(39)25-24-31-29-32(36(2,3)4)35(40)33(30-31)37(5,6)7;/h29-30H,10-28H2,1-9H3;1H.
What are the key properties of 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium bromide?
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-hexadecyl-dimethylazanium 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-hexadecyl-dimethylazanium bromide is sourced from PubChem (CID 44655464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).