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

C29H33Br2NO2 — CID 11585116

IUPAC[1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-]
InChIInChI=1S/C29H33BrNO2.BrH/c30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;/h1-14,32H,15-23H2;1H/q+1;/p-1
InChIKeyNEYGAMRQICXESO-UHFFFAOYSA-M
MW587.40 g/mol
LogP2.91
Rot. Bonds8

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

[1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11585116) has the molecular formula C29H33Br2NO2 and a molecular weight of 587.40 g/mol. Its IUPAC name is [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
PubChem CID11585116
Molecular FormulaC29H33Br2NO2
Molecular Weight587.40 g/mol
Exact Mass585.09
IUPAC Name[1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-]
InChIInChI=1S/C29H33BrNO2.BrH/c30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;/h1-14,32H,15-23H2;1H/q+1;/p-1
InChIKeyNEYGAMRQICXESO-UHFFFAOYSA-M
XLogP2.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.40
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The IUPAC name of [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11585116) is [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.
What is the SMILES notation for [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The canonical SMILES for [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-].
What is the InChIKey of [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The InChIKey is NEYGAMRQICXESO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33BrNO2.BrH/c30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;/h1-14,32H,15-23H2;1H/q+1;/p-1.
What are the key properties of [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
[1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 587.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11585116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).