(2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride

C34H70Cl2N2O4 — CID 29016

About (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride

(2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride (PubChem CID 29016) has the molecular formula C34H70Cl2N2O4 and a molecular weight of 641.85 g/mol. Its IUPAC name is (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
• PubChem CID: 29016
• Molecular Formula: C34H70Cl2N2O4
• Molecular Weight: 641.85 g/mol
• Exact Mass: 640.47
• IUPAC Name: (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
• SMILES: CCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C34H70N2O4.2ClH/c1-7-9-11-13-15-17-21-25-29-39-33(37)31-35(3,4)27-23-19-20-24-28-36(5,6)32-34(38)40-30-26-22-18-16-14-12-10-8-2;;/h7-32H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: RGKGYKJXMRSWAO-UHFFFAOYSA-L
• XLogP: 2.08
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	2.08
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 (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?

The IUPAC name of (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride (CID 29016) is (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride.

What is the SMILES notation for (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?

The canonical SMILES for (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride is CCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCC.[Cl-].[Cl-].

What is the InChIKey of (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?

The InChIKey is RGKGYKJXMRSWAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H70N2O4.2ClH/c1-7-9-11-13-15-17-21-25-29-39-33(37)31-35(3,4)27-23-19-20-24-28-36(5,6)32-34(38)40-30-26-22-18-16-14-12-10-8-2;;/h7-32H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?

(2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride has a molecular weight of 641.85 g/mol, XLogP of 2.08, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-decoxy-2-oxoethyl)-[6-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride is sourced from PubChem (CID 29016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).