bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide

C58H66Br4N2O4 — CID 157353659

About bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide

bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide (PubChem CID 157353659) has the molecular formula C58H66Br4N2O4 and a molecular weight of 1174.79 g/mol. Its IUPAC name is bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide.

Molecular Properties

• Compound Name: bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide
• PubChem CID: 157353659
• Molecular Formula: C58H66Br4N2O4
• Molecular Weight: 1174.79 g/mol
• Exact Mass: 1170.18
• IUPAC Name: bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide
• SMILES: OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-].[Br-]
• InChI: InChI=1S/2C29H33BrNO2.2BrH/c2*30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;;/h2*1-14,32H,15-23H2;2*1H/q2*+1;;/p-2
• InChIKey: VGMSEDMWUMDIOG-UHFFFAOYSA-L
• XLogP: 5.81
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.79
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide?

The IUPAC name of bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide (CID 157353659) is bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide.

What is the SMILES notation for bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide?

The canonical SMILES for bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-].[Br-].

What is the InChIKey of bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide?

The InChIKey is VGMSEDMWUMDIOG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H33BrNO2.2BrH/c2*30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;;/h2*1-14,32H,15-23H2;2*1H/q2*+1;;/p-2.

What are the key properties of bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide?

bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide has a molecular weight of 1174.79 g/mol, XLogP of 5.81, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis([1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol) dibromide is sourced from PubChem (CID 157353659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).