2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride

C11H16Br2ClNO — CID 45266388

IUPAC2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCc1cc(Br)c(O)c(Br)c1.[Cl-]
InChIInChI=1S/C11H15Br2NO.ClH/c1-14(2,3)5-4-8-6-9(12)11(15)10(13)7-8;/h6-7H,4-5H2,1-3H3;1H
InChIKeyHAFHSLKMKVXBKO-UHFFFAOYSA-N
MW373.52 g/mol
LogP0.17
Rot. Bonds3

About 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride

2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride (PubChem CID 45266388) has the molecular formula C11H16Br2ClNO and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride
PubChem CID45266388
Molecular FormulaC11H16Br2ClNO
Molecular Weight373.52 g/mol
Exact Mass370.93
IUPAC Name2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCc1cc(Br)c(O)c(Br)c1.[Cl-]
InChIInChI=1S/C11H15Br2NO.ClH/c1-14(2,3)5-4-8-6-9(12)11(15)10(13)7-8;/h6-7H,4-5H2,1-3H3;1H
InChIKeyHAFHSLKMKVXBKO-UHFFFAOYSA-N
XLogP0.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride?
The IUPAC name of 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride (CID 45266388) is 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride?
The canonical SMILES for 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride is C[N+](C)(C)CCc1cc(Br)c(O)c(Br)c1.[Cl-].
What is the InChIKey of 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride?
The InChIKey is HAFHSLKMKVXBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO.ClH/c1-14(2,3)5-4-8-6-9(12)11(15)10(13)7-8;/h6-7H,4-5H2,1-3H3;1H.
What are the key properties of 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride?
2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride has a molecular weight of 373.52 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-4-hydroxyphenyl)ethyl-trimethylazanium chloride is sourced from PubChem (CID 45266388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).