[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

C27H29BrNO+ — CID 11555705

IUPAC[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C27H29BrNO/c28-25-13-7-8-22(20-25)21-29-17-14-26(15-18-29,16-19-29)27(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,20,30H,14-19,21H2/q+1
InChIKeyJFQHJEQWTWUCLF-UHFFFAOYSA-N
MW463.44 g/mol
LogP5.89
Rot. Bonds5

About [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (PubChem CID 11555705) has the molecular formula C27H29BrNO+ and a molecular weight of 463.44 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
PubChem CID11555705
Molecular FormulaC27H29BrNO+
Molecular Weight463.44 g/mol
Exact Mass462.14
IUPAC Name[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C27H29BrNO/c28-25-13-7-8-22(20-25)21-29-17-14-26(15-18-29,16-19-29)27(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,20,30H,14-19,21H2/q+1
InChIKeyJFQHJEQWTWUCLF-UHFFFAOYSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 55.89
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
Diphenyl-[1-(4-phenylbutyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
CID 42625943
[1-[2-[(3-Bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 42626016
1-Azabicyclo[2.2.2]oct-4-yl(diphenyl)methanol
CID 23992385
1-(3-Bromobenzyl)-4-(4-bromophenyl)-4-piperidinol
CID 1070039
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
4-[Hydroxy(diphenyl)methyl]-1-propyl-1-azoniabicyclo[2.2.2]octane bromide
CID 11531768
1-Ethyl-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane bromide
CID 11545844
4-[Hydroxy(diphenyl)methyl]-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octane Bromide
CID 11691470

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The IUPAC name of [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (CID 11555705) is [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(Br)c3)(CC1)CC2.
What is the InChIKey of [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The InChIKey is JFQHJEQWTWUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrNO/c28-25-13-7-8-22(20-25)21-29-17-14-26(15-18-29,16-19-29)27(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-13,20,30H,14-19,21H2/q+1.
What are the key properties of [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol has a molecular weight of 463.44 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is sourced from PubChem (CID 11555705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).