[1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

C30H36BrNO2 — CID 42626018

IUPAC[1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESCc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-]
InChIInChI=1S/C30H36NO2.BrH/c1-25-9-8-10-26(23-25)24-33-22-21-31-18-15-29(16-19-31,17-20-31)30(32,27-11-4-2-5-12-27)28-13-6-3-7-14-28;/h2-14,23,32H,15-22,24H2,1H3;1H/q+1;/p-1
InChIKeyXLMWLFZADLUISU-UHFFFAOYSA-M
MW522.53 g/mol
LogP2.45
Rot. Bonds8

About [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

[1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 42626018) has the molecular formula C30H36BrNO2 and a molecular weight of 522.53 g/mol. Its IUPAC name is [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
PubChem CID42626018
Molecular FormulaC30H36BrNO2
Molecular Weight522.53 g/mol
Exact Mass521.19
IUPAC Name[1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESCc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-]
InChIInChI=1S/C30H36NO2.BrH/c1-25-9-8-10-26(23-25)24-33-22-21-31-18-15-29(16-19-31,17-20-31)30(32,27-11-4-2-5-12-27)28-13-6-3-7-14-28;/h2-14,23,32H,15-22,24H2,1H3;1H/q+1;/p-1
InChIKeyXLMWLFZADLUISU-UHFFFAOYSA-M
XLogP2.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
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'}

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Related Compounds

Umeclidinium bromide
CID 11519069
Umeclidinium
CID 11519070
Bencycloquidium bromide
CID 11531643
(1R)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol
CID 10269503
(R)-3-(3-methoxyquinuclidin-3-yl)-1,1-diphenylprop-2-yn-1-ol
CID 10291366
2-Benzhydryl-3-(3,5-dimethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10341570
1-(2-{[(4-Cyanophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11512118
1-(2-{[(4-Fluorophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11519317
1-(2-{[(3-Fluorophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11533794
1-(2-{[(4-Bromophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11585116
4-[Bis(4-fluorophenyl)(hydroxy)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane bromide
CID 11592004
4-[Bis(3-fluorophenyl)(hydroxy)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane bromide
CID 11642406

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The IUPAC name of [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 42626018) is [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.
What is the SMILES notation for [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The canonical SMILES for [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is Cc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-].
What is the InChIKey of [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The InChIKey is XLMWLFZADLUISU-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36NO2.BrH/c1-25-9-8-10-26(23-25)24-33-22-21-31-18-15-29(16-19-31,17-20-31)30(32,27-11-4-2-5-12-27)28-13-6-3-7-14-28;/h2-14,23,32H,15-22,24H2,1H3;1H/q+1;/p-1.
What are the key properties of [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
[1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 522.53 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 42626018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).