bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide

C31H38BrNO2 — CID 11699451

IUPACbis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C23CC[N+](CCOCc4ccccc4)(CC2)CC3)cc1.[Br-]
InChIInChI=1S/C31H38NO2.BrH/c1-25-8-12-28(13-9-25)31(33,29-14-10-26(2)11-15-29)30-16-19-32(20-17-30,21-18-30)22-23-34-24-27-6-4-3-5-7-27;/h3-15,33H,16-24H2,1-2H3;1H/q+1;/p-1
InChIKeyCFXRBEDIYVRMIQ-UHFFFAOYSA-M
MW536.55 g/mol
LogP2.76
Rot. Bonds8

About bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide

bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (PubChem CID 11699451) has the molecular formula C31H38BrNO2 and a molecular weight of 536.55 g/mol. Its IUPAC name is bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.

Molecular Properties

Compound Namebis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
PubChem CID11699451
Molecular FormulaC31H38BrNO2
Molecular Weight536.55 g/mol
Exact Mass535.21
IUPAC Namebis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
SMILESCc1ccc(C(O)(c2ccc(C)cc2)C23CC[N+](CCOCc4ccccc4)(CC2)CC3)cc1.[Br-]
InChIInChI=1S/C31H38NO2.BrH/c1-25-8-12-28(13-9-25)31(33,29-14-10-26(2)11-15-29)30-16-19-32(20-17-30,21-18-30)22-23-34-24-27-6-4-3-5-7-27;/h3-15,33H,16-24H2,1-2H3;1H/q+1;/p-1
InChIKeyCFXRBEDIYVRMIQ-UHFFFAOYSA-M
XLogP2.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The IUPAC name of bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (CID 11699451) is bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.
What is the SMILES notation for bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The canonical SMILES for bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is Cc1ccc(C(O)(c2ccc(C)cc2)C23CC[N+](CCOCc4ccccc4)(CC2)CC3)cc1.[Br-].
What is the InChIKey of bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The InChIKey is CFXRBEDIYVRMIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H38NO2.BrH/c1-25-8-12-28(13-9-25)31(33,29-14-10-26(2)11-15-29)30-16-19-32(20-17-30,21-18-30)22-23-34-24-27-6-4-3-5-7-27;/h3-15,33H,16-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide has a molecular weight of 536.55 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is sourced from PubChem (CID 11699451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).