diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide

C28H32BrNO — CID 11691470

IUPACdiphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C28H32NO.BrH/c30-28(25-12-6-2-7-13-25,26-14-8-3-9-15-26)27-17-21-29(22-18-27,23-19-27)20-16-24-10-4-1-5-11-24;/h1-15,30H,16-23H2;1H/q+1;/p-1
InChIKeyHZQAYFMNTUFTDZ-UHFFFAOYSA-M
MW478.47 g/mol
LogP2.17
Rot. Bonds6

About diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide

diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (PubChem CID 11691470) has the molecular formula C28H32BrNO and a molecular weight of 478.47 g/mol. Its IUPAC name is diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.

Molecular Properties

Compound Namediphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
PubChem CID11691470
Molecular FormulaC28H32BrNO
Molecular Weight478.47 g/mol
Exact Mass477.17
IUPAC Namediphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C28H32NO.BrH/c30-28(25-12-6-2-7-13-25,26-14-8-3-9-15-26)27-17-21-29(22-18-27,23-19-27)20-16-24-10-4-1-5-11-24;/h1-15,30H,16-23H2;1H/q+1;/p-1
InChIKeyHZQAYFMNTUFTDZ-UHFFFAOYSA-M
XLogP2.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The IUPAC name of diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (CID 11691470) is diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.
What is the SMILES notation for diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The canonical SMILES for diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCc3ccccc3)(CC1)CC2.[Br-].
What is the InChIKey of diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The InChIKey is HZQAYFMNTUFTDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32NO.BrH/c30-28(25-12-6-2-7-13-25,26-14-8-3-9-15-26)27-17-21-29(22-18-27,23-19-27)20-16-24-10-4-1-5-11-24;/h1-15,30H,16-23H2;1H/q+1;/p-1.
What are the key properties of diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide has a molecular weight of 478.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is sourced from PubChem (CID 11691470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).