[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

C30H36BrNO2 — CID 11692149

IUPAC[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCOc3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C30H36NO2.BrH/c32-30(26-12-4-1-5-13-26,27-14-6-2-7-15-27)29-18-22-31(23-19-29,24-20-29)21-10-11-25-33-28-16-8-3-9-17-28;/h1-9,12-17,32H,10-11,18-25H2;1H/q+1;/p-1
InChIKeyCOPKCSVWCOELAC-UHFFFAOYSA-M
MW522.53 g/mol
LogP2.79
Rot. Bonds9

About [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11692149) has the molecular formula C30H36BrNO2 and a molecular weight of 522.53 g/mol. Its IUPAC name is [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
PubChem CID11692149
Molecular FormulaC30H36BrNO2
Molecular Weight522.53 g/mol
Exact Mass521.19
IUPAC Name[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCOc3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C30H36NO2.BrH/c32-30(26-12-4-1-5-13-26,27-14-6-2-7-15-27)29-18-22-31(23-19-29,24-20-29)21-10-11-25-33-28-16-8-3-9-17-28;/h1-9,12-17,32H,10-11,18-25H2;1H/q+1;/p-1
InChIKeyCOPKCSVWCOELAC-UHFFFAOYSA-M
XLogP2.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 52.79
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-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The IUPAC name of [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11692149) is [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.
What is the SMILES notation for [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The canonical SMILES for [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCCOc3ccccc3)(CC1)CC2.[Br-].
What is the InChIKey of [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The InChIKey is COPKCSVWCOELAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H36NO2.BrH/c32-30(26-12-4-1-5-13-26,27-14-6-2-7-15-27)29-18-22-31(23-19-29,24-20-29)21-10-11-25-33-28-16-8-3-9-17-28;/h1-9,12-17,32H,10-11,18-25H2;1H/q+1;/p-1.
What are the key properties of [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 522.53 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11692149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).