(4-carboxyphenyl)-trimethylazanium bromide

C10H14BrNO2 — CID 2828377

IUPAC(4-carboxyphenyl)-trimethylazanium bromide
SMILESC[N+](C)(C)c1ccc(C(=O)O)cc1.[Br-]
InChIInChI=1S/C10H13NO2.BrH/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h4-7H,1-3H3;1H
InChIKeyBCSIDBXYFUCQPS-UHFFFAOYSA-N
MW260.13 g/mol
LogP-1.41
Rot. Bonds2

About (4-carboxyphenyl)-trimethylazanium bromide

(4-carboxyphenyl)-trimethylazanium bromide (PubChem CID 2828377) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is (4-carboxyphenyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(4-carboxyphenyl)-trimethylazanium bromide
PubChem CID2828377
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name(4-carboxyphenyl)-trimethylazanium bromide
SMILESC[N+](C)(C)c1ccc(C(=O)O)cc1.[Br-]
InChIInChI=1S/C10H13NO2.BrH/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h4-7H,1-3H3;1H
InChIKeyBCSIDBXYFUCQPS-UHFFFAOYSA-N
XLogP-1.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 5-1.41
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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Related Compounds

trimethyl-[4-(2,2,2-trifluoroacetyl)phenyl]azanium
CID 58850401
(4-carboxyphenyl)-ethyl-dimethylazanium
CID 22725926
terephthalic acid
CID 160582437
acetic acid;terephthalic acid
CID 158530154
(4-carboxyphenyl)-triethylazanium
CID 71001795
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
zinc;oxygen(2-);terephthalic acid
CID 68542267
silver;terephthalic acid;zinc
CID 88512761

Frequently Asked Questions

What is the IUPAC name of (4-carboxyphenyl)-trimethylazanium bromide?
The IUPAC name of (4-carboxyphenyl)-trimethylazanium bromide (CID 2828377) is (4-carboxyphenyl)-trimethylazanium bromide.
What is the SMILES notation for (4-carboxyphenyl)-trimethylazanium bromide?
The canonical SMILES for (4-carboxyphenyl)-trimethylazanium bromide is C[N+](C)(C)c1ccc(C(=O)O)cc1.[Br-].
What is the InChIKey of (4-carboxyphenyl)-trimethylazanium bromide?
The InChIKey is BCSIDBXYFUCQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.BrH/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h4-7H,1-3H3;1H.
What are the key properties of (4-carboxyphenyl)-trimethylazanium bromide?
(4-carboxyphenyl)-trimethylazanium bromide has a molecular weight of 260.13 g/mol, XLogP of -1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyphenyl)-trimethylazanium bromide is sourced from PubChem (CID 2828377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).