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

C23H30BrNO — CID 11531768

IUPACdiphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide
SMILESCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C23H30NO.BrH/c1-2-16-24-17-13-22(14-18-24,15-19-24)23(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,25H,2,13-19H2,1H3;1H/q+1;/p-1
InChIKeyQMRDJZUHTBHKNW-UHFFFAOYSA-M
MW416.40 g/mol
LogP1.34
Rot. Bonds5

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

diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide (PubChem CID 11531768) has the molecular formula C23H30BrNO and a molecular weight of 416.40 g/mol. Its IUPAC name is diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide.

Molecular Properties

Compound Namediphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide
PubChem CID11531768
Molecular FormulaC23H30BrNO
Molecular Weight416.40 g/mol
Exact Mass415.15
IUPAC Namediphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide
SMILESCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C23H30NO.BrH/c1-2-16-24-17-13-22(14-18-24,15-19-24)23(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,25H,2,13-19H2,1H3;1H/q+1;/p-1
InChIKeyQMRDJZUHTBHKNW-UHFFFAOYSA-M
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.34
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-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide?
The IUPAC name of diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide (CID 11531768) is diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide.
What is the SMILES notation for diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide?
The canonical SMILES for diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide is CCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-].
What is the InChIKey of diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide?
The InChIKey is QMRDJZUHTBHKNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30NO.BrH/c1-2-16-24-17-13-22(14-18-24,15-19-24)23(25,20-9-5-3-6-10-20)21-11-7-4-8-12-21;/h3-12,25H,2,13-19H2,1H3;1H/q+1;/p-1.
What are the key properties of diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide?
diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide has a molecular weight of 416.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(1-propyl-1-azoniabicyclo[2.2.2]octan-4-yl)methanol bromide is sourced from PubChem (CID 11531768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).