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

C27H29Br2NO — CID 11533983

IUPAC[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(Br)cc3)(CC1)CC2.[Br-]
InChIInChI=1S/C27H29BrNO.BrH/c28-25-13-11-22(12-14-25)21-29-18-15-26(16-19-29,17-20-29)27(30,23-7-3-1-4-8-23)24-9-5-2-6-10-24;/h1-14,30H,15-21H2;1H/q+1;/p-1
InChIKeyCZBXKUDJEZAMIT-UHFFFAOYSA-M
MW543.34 g/mol
LogP2.89
Rot. Bonds5

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

[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11533983) has the molecular formula C27H29Br2NO and a molecular weight of 543.34 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
PubChem CID11533983
Molecular FormulaC27H29Br2NO
Molecular Weight543.34 g/mol
Exact Mass541.06
IUPAC Name[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(Br)cc3)(CC1)CC2.[Br-]
InChIInChI=1S/C27H29BrNO.BrH/c28-25-13-11-22(12-14-25)21-29-18-15-26(16-19-29,17-20-29)27(30,23-7-3-1-4-8-23)24-9-5-2-6-10-24;/h1-14,30H,15-21H2;1H/q+1;/p-1
InChIKeyCZBXKUDJEZAMIT-UHFFFAOYSA-M
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.34
LogP ≤ 52.89
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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Related Compounds

1-Benzhydryl-4-(4-bromophenyl)piperidin-4-ol
CID 10093682
1-(2-{[(4-Bromophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11585116
Diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
CID 42625943
1-(3-Bromobenzyl)-4-(4-bromophenyl)-4-piperidinol
CID 1070039
4-(4-Bromophenyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-4-ol
CID 30983078
1-(1-Benzylpiperidin-4-yl)-4-(4-bromophenyl)piperidin-4-ol
CID 30983285
1-((2-Bromophenyl)(phenyl)methyl)-4-phenylpiperidin-4-ol
CID 44426836
1-((4-Bromophenyl)(phenyl)methyl)-4-phenylpiperidin-4-ol
CID 44426837
1-(Bis(2-bromophenyl)methyl)-4-phenylpiperidin-4-ol
CID 44426842
5-[4-(4-Bromo-phenyl)-4-hydroxy-piperidin-1-yl]-2,2-diphenyl-pentanenitrile
CID 10576989
4-[Hydroxy(diphenyl)methyl]-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane Bromide
CID 11691470
1-Azabicyclo[2.2.2]octan-4-yl(diphenyl)methanol;hydrobromide
CID 49797557

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The IUPAC name of [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11533983) is [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The canonical SMILES for [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(Br)cc3)(CC1)CC2.[Br-].
What is the InChIKey of [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The InChIKey is CZBXKUDJEZAMIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29BrNO.BrH/c28-25-13-11-22(12-14-25)21-29-18-15-26(16-19-29,17-20-29)27(30,23-7-3-1-4-8-23)24-9-5-2-6-10-24;/h1-14,30H,15-21H2;1H/q+1;/p-1.
What are the key properties of [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 543.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11533983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).