(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride

C₃₄H₇₀Cl₂N₂O₄S — CID 156699850

About (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride

(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride (PubChem CID 156699850) has the molecular formula C₃₄H₇₀Cl₂N₂O₄S and a molecular weight of 673.92 g/mol. Its IUPAC name is (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
• PubChem CID: 156699850
• Molecular Formula: C₃₄H₇₀Cl₂N₂O₄S
• Molecular Weight: 673.92 g/mol
• Exact Mass: 672.44
• IUPAC Name: (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
• SMILES: CCCCCCCCCCCCOC(=O)C[N+](C)(C)CSC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C34H70N2O4S.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-39-33(37)29-35(3,4)31-41-32-36(5,6)30-34(38)40-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-32H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: HPMOVUJPPGIMLR-UHFFFAOYSA-L
• XLogP: 2.72
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.92
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride?

The IUPAC name of (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride (CID 156699850) is (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride.

What is the SMILES notation for (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride?

The canonical SMILES for (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride is CCCCCCCCCCCCOC(=O)C[N+](C)(C)CSC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].[Cl-].

What is the InChIKey of (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride?

The InChIKey is HPMOVUJPPGIMLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H70N2O4S.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-39-33(37)29-35(3,4)31-41-32-36(5,6)30-34(38)40-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-32H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride?

(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride has a molecular weight of 673.92 g/mol, XLogP of 2.72, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride is sourced from PubChem (CID 156699850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156699850 — identifiers, structure, computed properties (public domain)

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