2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide

C11H20Br2N2O2 — CID 90678005

IUPAC2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide
SMILESBr.C[N+](C)(C)CCc1cc(O)c(O)cc1N.[Br-]
InChIInChI=1S/C11H18N2O2.2BrH/c1-13(2,3)5-4-8-6-10(14)11(15)7-9(8)12;;/h6-7H,4-5,12H2,1-3H3,(H-,14,15);2*1H
InChIKeyCBGUEOFGRWFLRB-UHFFFAOYSA-N
MW372.10 g/mol
LogP-1.49
Rot. Bonds3

About 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide

2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide (PubChem CID 90678005) has the molecular formula C11H20Br2N2O2 and a molecular weight of 372.10 g/mol. Its IUPAC name is 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide.

Molecular Properties

Compound Name2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide
PubChem CID90678005
Molecular FormulaC11H20Br2N2O2
Molecular Weight372.10 g/mol
Exact Mass369.99
IUPAC Name2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide
SMILESBr.C[N+](C)(C)CCc1cc(O)c(O)cc1N.[Br-]
InChIInChI=1S/C11H18N2O2.2BrH/c1-13(2,3)5-4-8-6-10(14)11(15)7-9(8)12;;/h6-7H,4-5,12H2,1-3H3,(H-,14,15);2*1H
InChIKeyCBGUEOFGRWFLRB-UHFFFAOYSA-N
XLogP-1.49
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.10
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide?
The IUPAC name of 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide (CID 90678005) is 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide.
What is the SMILES notation for 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide?
The canonical SMILES for 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide is Br.C[N+](C)(C)CCc1cc(O)c(O)cc1N.[Br-].
What is the InChIKey of 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide?
The InChIKey is CBGUEOFGRWFLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.2BrH/c1-13(2,3)5-4-8-6-10(14)11(15)7-9(8)12;;/h6-7H,4-5,12H2,1-3H3,(H-,14,15);2*1H.
What are the key properties of 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide?
2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide has a molecular weight of 372.10 g/mol, XLogP of -1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5-dihydroxyphenyl)ethyl-trimethylazanium;bromide;hydrobromide is sourced from PubChem (CID 90678005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).