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

C21H26BrNO — CID 42625933

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
SMILESC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C21H26NO.BrH/c1-22-15-12-20(13-16-22,14-17-22)21(23,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,23H,12-17H2,1H3;1H/q+1;/p-1
InChIKeyFGRNHLWRJTYTCI-UHFFFAOYSA-M
MW388.35 g/mol
LogP0.56
Rot. Bonds3

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

(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide (PubChem CID 42625933) has the molecular formula C21H26BrNO and a molecular weight of 388.35 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
PubChem CID42625933
Molecular FormulaC21H26BrNO
Molecular Weight388.35 g/mol
Exact Mass387.12
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
SMILESC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C21H26NO.BrH/c1-22-15-12-20(13-16-22,14-17-22)21(23,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,23H,12-17H2,1H3;1H/q+1;/p-1
InChIKeyFGRNHLWRJTYTCI-UHFFFAOYSA-M
XLogP0.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 50.56
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-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide (CID 42625933) is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide is C[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The InChIKey is FGRNHLWRJTYTCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26NO.BrH/c1-22-15-12-20(13-16-22,14-17-22)21(23,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,23H,12-17H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide has a molecular weight of 388.35 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide is sourced from PubChem (CID 42625933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).