1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide

C36H60Br4N6 — CID 158836652

About 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide

1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide (PubChem CID 158836652) has the molecular formula C36H60Br4N6 and a molecular weight of 896.53 g/mol. Its IUPAC name is 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide.

Molecular Properties

• Compound Name: 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide
• PubChem CID: 158836652
• Molecular Formula: C36H60Br4N6
• Molecular Weight: 896.53 g/mol
• Exact Mass: 892.16
• IUPAC Name: 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide
• SMILES: BrCc1ccccc1.C1CN2CCN1CC2.CCBr.CC[N+]12CCN(CC1)CC2.[Br-].[Br-].c1ccc(C[N+]23CCN(CC2)CC3)cc1
• InChI: InChI=1S/C13H19N2.C8H17N2.C7H7Br.C6H12N2.C2H5Br.2BrH/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15;1-2-10-6-3-9(4-7-10)5-8-10;8-6-7-4-2-1-3-5-7;1-2-8-5-3-7(1)4-6-8;1-2-3;;/h1-5H,6-12H2;2-8H2,1H3;1-5H,6H2;1-6H2;2H2,1H3;2*1H/q2*+1;;;;;/p-2
• InChIKey: NDGZXQTXEWQXPO-UHFFFAOYSA-L
• XLogP: -0.91
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	896.53
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide?

The IUPAC name of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide (CID 158836652) is 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide.

What is the SMILES notation for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide?

The canonical SMILES for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide is BrCc1ccccc1.C1CN2CCN1CC2.CCBr.CC[N+]12CCN(CC1)CC2.[Br-].[Br-].c1ccc(C[N+]23CCN(CC2)CC3)cc1.

What is the InChIKey of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide?

The InChIKey is NDGZXQTXEWQXPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H19N2.C8H17N2.C7H7Br.C6H12N2.C2H5Br.2BrH/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15;1-2-10-6-3-9(4-7-10)5-8-10;8-6-7-4-2-1-3-5-7;1-2-8-5-3-7(1)4-6-8;1-2-3;;/h1-5H,6-12H2;2-8H2,1H3;1-5H,6H2;1-6H2;2H2,1H3;2*1H/q2*+1;;;;;/p-2.

What are the key properties of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide?

1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide has a molecular weight of 896.53 g/mol, XLogP of -0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromoethane;bromomethylbenzene;1,4-diazabicyclo[2.2.2]octane;1-ethyl-4-aza-1-azoniabicyclo[2.2.2]octane;dibromide is sourced from PubChem (CID 158836652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).