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

C29H33BrNO2+ — CID 42626088

IUPAC[1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2
InChIInChI=1S/C29H33BrNO2/c30-27-14-8-7-9-24(27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-14,32H,15-23H2/q+1
InChIKeyKMLVGQCIGQLCMV-UHFFFAOYSA-N
MW507.49 g/mol
LogP5.90
Rot. Bonds8

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

[1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (PubChem CID 42626088) has the molecular formula C29H33BrNO2+ and a molecular weight of 507.49 g/mol. Its IUPAC name is [1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
PubChem CID42626088
Molecular FormulaC29H33BrNO2+
Molecular Weight507.49 g/mol
Exact Mass506.17
IUPAC Name[1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2
InChIInChI=1S/C29H33BrNO2/c30-27-14-8-7-9-24(27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-14,32H,15-23H2/q+1
InChIKeyKMLVGQCIGQLCMV-UHFFFAOYSA-N
XLogP5.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.90
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-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The IUPAC name of [1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (CID 42626088) is [1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2.
What is the InChIKey of [1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The InChIKey is KMLVGQCIGQLCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrNO2/c30-27-14-8-7-9-24(27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-14,32H,15-23H2/q+1.
What are the key properties of [1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
[1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol has a molecular weight of 507.49 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is sourced from PubChem (CID 42626088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).