[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide

C22H31BrClNO — CID 10203665

IUPAC[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide
SMILESCC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)C.[Br-]
InChIInChI=1S/C22H30ClNO.BrH/c1-16(2)24(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23)11-12-22(21)25;/h6-12,15-17,20H,13-14H2,1-5H3;1H/t20-;/m1./s1
InChIKeyCTDMPJMEDPQANQ-VEIFNGETSA-N
MW440.85 g/mol
LogP2.84
Rot. Bonds7

About [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide

[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide (PubChem CID 10203665) has the molecular formula C22H31BrClNO and a molecular weight of 440.85 g/mol. Its IUPAC name is [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide.

Molecular Properties

Compound Name[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide
PubChem CID10203665
Molecular FormulaC22H31BrClNO
Molecular Weight440.85 g/mol
Exact Mass439.13
IUPAC Name[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide
SMILESCC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)C.[Br-]
InChIInChI=1S/C22H30ClNO.BrH/c1-16(2)24(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23)11-12-22(21)25;/h6-12,15-17,20H,13-14H2,1-5H3;1H/t20-;/m1./s1
InChIKeyCTDMPJMEDPQANQ-VEIFNGETSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide?
The IUPAC name of [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide (CID 10203665) is [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide.
What is the SMILES notation for [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide?
The canonical SMILES for [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide is CC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)C.[Br-].
What is the InChIKey of [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide?
The InChIKey is CTDMPJMEDPQANQ-VEIFNGETSA-N. The full InChI is InChI=1S/C22H30ClNO.BrH/c1-16(2)24(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23)11-12-22(21)25;/h6-12,15-17,20H,13-14H2,1-5H3;1H/t20-;/m1./s1.
What are the key properties of [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide?
[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide has a molecular weight of 440.85 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium bromide is sourced from PubChem (CID 10203665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).