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

C27H29Br2NO — CID 11555704

IUPAC[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(Br)c3)(CC1)CC2.[Br-]
InChIInChI=1S/C27H29BrNO.BrH/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;1H/q+1;/p-1
InChIKeyLWAJXQXABGUHEP-UHFFFAOYSA-M
MW543.34 g/mol
LogP2.89
Rot. Bonds5

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

[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11555704) has the molecular formula C27H29Br2NO and a molecular weight of 543.34 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
PubChem CID11555704
Molecular FormulaC27H29Br2NO
Molecular Weight543.34 g/mol
Exact Mass541.06
IUPAC Name[1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(Br)c3)(CC1)CC2.[Br-]
InChIInChI=1S/C27H29BrNO.BrH/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;1H/q+1;/p-1
InChIKeyLWAJXQXABGUHEP-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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Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The IUPAC name of [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11555704) is [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.
What is the SMILES notation for [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The canonical SMILES for [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3cccc(Br)c3)(CC1)CC2.[Br-].
What is the InChIKey of [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The InChIKey is LWAJXQXABGUHEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29BrNO.BrH/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;1H/q+1;/p-1.
What are the key properties of [1-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
[1-[(3-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-[(3-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11555704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).