chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride

C42H63Cl3N4 — CID 158575228

About chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride

chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride (PubChem CID 158575228) has the molecular formula C42H63Cl3N4 and a molecular weight of 730.35 g/mol. Its IUPAC name is chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride.

Molecular Properties

• Compound Name: chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride
• PubChem CID: 158575228
• Molecular Formula: C42H63Cl3N4
• Molecular Weight: 730.35 g/mol
• Exact Mass: 728.41
• IUPAC Name: chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride
• SMILES: C1CN2CCN1CC2.C=Cc1ccccc1.C=Cc1ccccc1.C=Cc1ccccc1.CCCl.CC[N+]12CC[N+](CC)(CC1)CC2.[Cl-].[Cl-]
• InChI: InChI=1S/C10H22N2.3C8H8.C6H12N2.C2H5Cl.2ClH/c1-3-11-5-8-12(4-2,9-6-11)10-7-11;3*1-2-8-6-4-3-5-7-8;1-2-8-5-3-7(1)4-6-8;1-2-3;;/h3-10H2,1-2H3;3*2-7H,1H2;1-6H2;2H2,1H3;2*1H/q+2;;;;;;;/p-2
• InChIKey: TWJIHAIQNHBZSM-UHFFFAOYSA-L
• XLogP: 2.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.35
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride?

The IUPAC name of chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride (CID 158575228) is chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride.

What is the SMILES notation for chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride?

The canonical SMILES for chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride is C1CN2CCN1CC2.C=Cc1ccccc1.C=Cc1ccccc1.C=Cc1ccccc1.CCCl.CC[N+]12CC[N+](CC)(CC1)CC2.[Cl-].[Cl-].

What is the InChIKey of chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride?

The InChIKey is TWJIHAIQNHBZSM-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H22N2.3C8H8.C6H12N2.C2H5Cl.2ClH/c1-3-11-5-8-12(4-2,9-6-11)10-7-11;3*1-2-8-6-4-3-5-7-8;1-2-8-5-3-7(1)4-6-8;1-2-3;;/h3-10H2,1-2H3;3*2-7H,1H2;1-6H2;2H2,1H3;2*1H/q+2;;;;;;;/p-2.

What are the key properties of chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride?

chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride has a molecular weight of 730.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for chloroethane;1,4-diazabicyclo[2.2.2]octane;1,4-diethyl-1,4-diazoniabicyclo[2.2.2]octane;styrene;dichloride is sourced from PubChem (CID 158575228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).