6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride

C32H66Cl2N2O4 — CID 29014

About 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride

6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride (PubChem CID 29014) has the molecular formula C32H66Cl2N2O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride.

Molecular Properties

• Compound Name: 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride
• PubChem CID: 29014
• Molecular Formula: C32H66Cl2N2O4
• Molecular Weight: 613.80 g/mol
• Exact Mass: 612.44
• IUPAC Name: 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride
• SMILES: CCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C32H66N2O4.2ClH/c1-7-9-11-13-15-19-23-27-37-31(35)29-33(3,4)25-21-17-18-22-26-34(5,6)30-32(36)38-28-24-20-16-14-12-10-8-2;;/h7-30H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: GSFRPQVUMJGKCO-UHFFFAOYSA-L
• XLogP: 1.30
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	0
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 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride?

The IUPAC name of 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride (CID 29014) is 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride.

What is the SMILES notation for 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride?

The canonical SMILES for 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride is CCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCC.[Cl-].[Cl-].

What is the InChIKey of 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride?

The InChIKey is GSFRPQVUMJGKCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H66N2O4.2ClH/c1-7-9-11-13-15-19-23-27-37-31(35)29-33(3,4)25-21-17-18-22-26-34(5,6)30-32(36)38-28-24-20-16-14-12-10-8-2;;/h7-30H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride?

6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride has a molecular weight of 613.80 g/mol, XLogP of 1.30, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]hexyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dichloride is sourced from PubChem (CID 29014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).