[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium

C12H16Br2NO3+ — CID 23427668

IUPAC[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium
SMILESC[N+](C)(C)C(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15Br2NO3/c1-15(2,3)10(12(17)18)6-7-4-8(13)11(16)9(14)5-7/h4-5,10H,6H2,1-3H3,(H-,16,17,18)/p+1
InChIKeyGLYRJOBFHAWKCJ-UHFFFAOYSA-O
MW382.07 g/mol
LogP2.62
Rot. Bonds4

About [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium

[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium (PubChem CID 23427668) has the molecular formula C12H16Br2NO3+ and a molecular weight of 382.07 g/mol. Its IUPAC name is [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium
PubChem CID23427668
Molecular FormulaC12H16Br2NO3+
Molecular Weight382.07 g/mol
Exact Mass379.95
IUPAC Name[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium
SMILESC[N+](C)(C)C(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15Br2NO3/c1-15(2,3)10(12(17)18)6-7-4-8(13)11(16)9(14)5-7/h4-5,10H,6H2,1-3H3,(H-,16,17,18)/p+1
InChIKeyGLYRJOBFHAWKCJ-UHFFFAOYSA-O
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.07
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid
CID 142778160
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid
CID 67294405
2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
CID 142776546
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
CID 6325589
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid
CID 18728967
3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741890
2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
CID 117464879
(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal
CID 91554776
2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid
CID 87115581
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate
CID 11025971
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2-methylpropanoic acid
CID 117475607

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium?
The IUPAC name of [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium (CID 23427668) is [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium is C[N+](C)(C)C(Cc1cc(Br)c(O)c(Br)c1)C(=O)O.
What is the InChIKey of [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium?
The InChIKey is GLYRJOBFHAWKCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15Br2NO3/c1-15(2,3)10(12(17)18)6-7-4-8(13)11(16)9(14)5-7/h4-5,10H,6H2,1-3H3,(H-,16,17,18)/p+1.
What are the key properties of [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium?
[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium has a molecular weight of 382.07 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium is sourced from PubChem (CID 23427668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).