2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide

C24H32BrNO2 — CID 87855959

IUPAC2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide
SMILESCOc1cccc(C2(C)CC3CC[N+]2(CCOCc2ccccc2)CC3)c1.[Br-]
InChIInChI=1S/C24H32NO2.BrH/c1-24(22-9-6-10-23(17-22)26-2)18-20-11-13-25(24,14-12-20)15-16-27-19-21-7-4-3-5-8-21;/h3-10,17,20H,11-16,18-19H2,1-2H3;1H/q+1;/p-1
InChIKeyBJOQGCGZUXFWBX-UHFFFAOYSA-M
MW446.43 g/mol
LogP1.76
Rot. Bonds7

About 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide

2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 87855959) has the molecular formula C24H32BrNO2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID87855959
Molecular FormulaC24H32BrNO2
Molecular Weight446.43 g/mol
Exact Mass445.16
IUPAC Name2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide
SMILESCOc1cccc(C2(C)CC3CC[N+]2(CCOCc2ccccc2)CC3)c1.[Br-]
InChIInChI=1S/C24H32NO2.BrH/c1-24(22-9-6-10-23(17-22)26-2)18-20-11-13-25(24,14-12-20)15-16-27-19-21-7-4-3-5-8-21;/h3-10,17,20H,11-16,18-19H2,1-2H3;1H/q+1;/p-1
InChIKeyBJOQGCGZUXFWBX-UHFFFAOYSA-M
XLogP1.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide with MolForge

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

Launch Full Analysis

Related Compounds

1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
1-methoxy-3-(1-phenylmethoxycyclohexa-2,4-dien-1-yl)benzene
CID 171034945
2-[(3-methoxyphenyl)methoxy]ethanamine;hydrochloride
CID 71757143
2-(3-methoxyphenyl)-2-methylcyclopropan-1-amine
CID 62389909
1-(3-methoxyphenyl)adamantane
CID 54036220
1-(9-bromononoxymethyl)-3-methoxybenzene
CID 105343271
N-[2-[(3-methoxyphenyl)methoxy]ethyl]cyclohexanamine
CID 62565943
6-[(4-methoxyphenyl)methoxy]hexyl-triphenylphosphanium bromide
CID 10602993
1-methoxy-3,5-bis(phenylmethoxymethyl)benzene
CID 22899511
1-(3-methoxyphenyl)-4-(2-phenylethylamino)cyclohexane-1-carbonitrile
CID 23133712
tert-butyl N-[(1R,5S,6R)-6-(3-methoxyphenyl)-2-oxo-6-(2-phenylmethoxyethyl)-3-oxabicyclo[3.1.0]hexan-1-yl]carbamate
CID 102161604
1-(3-methoxyphenyl)-2-(2-phenylmethoxyethyl)guanidine
CID 111600655

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide (CID 87855959) is 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide is COc1cccc(C2(C)CC3CC[N+]2(CCOCc2ccccc2)CC3)c1.[Br-].
What is the InChIKey of 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is BJOQGCGZUXFWBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32NO2.BrH/c1-24(22-9-6-10-23(17-22)26-2)18-20-11-13-25(24,14-12-20)15-16-27-19-21-7-4-3-5-8-21;/h3-10,17,20H,11-16,18-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide?
2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 446.43 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-methyl-1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 87855959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).