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

C46H94Cl2N2O4 — CID 29004

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

(2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride (PubChem CID 29004) has the molecular formula C46H94Cl2N2O4 and a molecular weight of 810.17 g/mol. Its IUPAC name is (2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: (2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
• PubChem CID: 29004
• Molecular Formula: C46H94Cl2N2O4
• Molecular Weight: 810.17 g/mol
• Exact Mass: 808.66
• IUPAC Name: (2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride
• SMILES: CCCCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C46H94N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-51-45(49)43-47(3,4)39-35-31-32-36-40-48(5,6)44-46(50)52-42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-44H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: WQROWESFEHPGCA-UHFFFAOYSA-L
• XLogP: 6.76
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.17
LogP ≤ 5	6.76
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-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride?

The IUPAC name of (2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride (CID 29004) is (2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride.

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

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

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

The InChIKey is WQROWESFEHPGCA-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H94N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-51-45(49)43-47(3,4)39-35-31-32-36-40-48(5,6)44-46(50)52-42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-44H2,1-6H3;2*1H/q+2;;/p-2.

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

(2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride has a molecular weight of 810.17 g/mol, XLogP of 6.76, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hexadecoxy-2-oxoethyl)-[6-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium dichloride is sourced from PubChem (CID 29004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).