(3-hydroxy-5-phenylphenyl)-trimethylazanium bromide

C15H18BrNO — CID 3050738

IUPAC(3-hydroxy-5-phenylphenyl)-trimethylazanium bromide
SMILESC[N+](C)(C)c1cc(O)cc(-c2ccccc2)c1.[Br-]
InChIInChI=1S/C15H17NO.BrH/c1-16(2,3)14-9-13(10-15(17)11-14)12-7-5-4-6-8-12;/h4-11H,1-3H3;1H
InChIKeyIWMCAECVHOOACG-UHFFFAOYSA-N
MW308.22 g/mol
LogP0.26
Rot. Bonds2

About (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide

(3-hydroxy-5-phenylphenyl)-trimethylazanium bromide (PubChem CID 3050738) has the molecular formula C15H18BrNO and a molecular weight of 308.22 g/mol. Its IUPAC name is (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(3-hydroxy-5-phenylphenyl)-trimethylazanium bromide
PubChem CID3050738
Molecular FormulaC15H18BrNO
Molecular Weight308.22 g/mol
Exact Mass307.06
IUPAC Name(3-hydroxy-5-phenylphenyl)-trimethylazanium bromide
SMILESC[N+](C)(C)c1cc(O)cc(-c2ccccc2)c1.[Br-]
InChIInChI=1S/C15H17NO.BrH/c1-16(2,3)14-9-13(10-15(17)11-14)12-7-5-4-6-8-12;/h4-11H,1-3H3;1H
InChIKeyIWMCAECVHOOACG-UHFFFAOYSA-N
XLogP0.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 50.26
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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide?
The IUPAC name of (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide (CID 3050738) is (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide.
What is the SMILES notation for (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide?
The canonical SMILES for (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide is C[N+](C)(C)c1cc(O)cc(-c2ccccc2)c1.[Br-].
What is the InChIKey of (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide?
The InChIKey is IWMCAECVHOOACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO.BrH/c1-16(2,3)14-9-13(10-15(17)11-14)12-7-5-4-6-8-12;/h4-11H,1-3H3;1H.
What are the key properties of (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide?
(3-hydroxy-5-phenylphenyl)-trimethylazanium bromide has a molecular weight of 308.22 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-phenylphenyl)-trimethylazanium bromide is sourced from PubChem (CID 3050738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).