(5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride

C11H19BrCl2N2O2 — CID 139241739

IUPAC(5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride
SMILESOCC[NH2+]CC[NH2+]Cc1cc(Br)ccc1O.[Cl-].[Cl-]
InChIInChI=1S/C11H17BrN2O2.2ClH/c12-10-1-2-11(16)9(7-10)8-14-4-3-13-5-6-15;;/h1-2,7,13-16H,3-6,8H2;2*1H
InChIKeySUUKNLMVRUEHEL-UHFFFAOYSA-N
MW362.10 g/mol
LogP-7.22
Rot. Bonds7

About (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride

(5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride (PubChem CID 139241739) has the molecular formula C11H19BrCl2N2O2 and a molecular weight of 362.10 g/mol. Its IUPAC name is (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride.

Molecular Properties

Compound Name(5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride
PubChem CID139241739
Molecular FormulaC11H19BrCl2N2O2
Molecular Weight362.10 g/mol
Exact Mass360.00
IUPAC Name(5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride
SMILESOCC[NH2+]CC[NH2+]Cc1cc(Br)ccc1O.[Cl-].[Cl-]
InChIInChI=1S/C11H17BrN2O2.2ClH/c12-10-1-2-11(16)9(7-10)8-14-4-3-13-5-6-15;;/h1-2,7,13-16H,3-6,8H2;2*1H
InChIKeySUUKNLMVRUEHEL-UHFFFAOYSA-N
XLogP-7.22
TPSA73.68 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.10
LogP ≤ 5-7.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride?
The IUPAC name of (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride (CID 139241739) is (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride.
What is the SMILES notation for (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride?
The canonical SMILES for (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride is OCC[NH2+]CC[NH2+]Cc1cc(Br)ccc1O.[Cl-].[Cl-].
What is the InChIKey of (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride?
The InChIKey is SUUKNLMVRUEHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2.2ClH/c12-10-1-2-11(16)9(7-10)8-14-4-3-13-5-6-15;;/h1-2,7,13-16H,3-6,8H2;2*1H.
What are the key properties of (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride?
(5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride has a molecular weight of 362.10 g/mol, XLogP of -7.22, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxyphenyl)methyl-[2-(2-hydroxyethylazaniumyl)ethyl]azanium dichloride is sourced from PubChem (CID 139241739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).