(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride

C38H78ClN2O4+ — CID 156594940

About (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride

(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride (PubChem CID 156594940) has the molecular formula C38H78ClN2O4+ and a molecular weight of 662.50 g/mol. Its IUPAC name is (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride.

Molecular Properties

• Compound Name: (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
• PubChem CID: 156594940
• Molecular Formula: C38H78ClN2O4+
• Molecular Weight: 662.50 g/mol
• Exact Mass: 661.56
• IUPAC Name: (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
• SMILES: CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-]
• InChI: InChI=1S/C38H78N2O4.ClH/c1-7-9-11-13-15-17-19-21-25-29-33-43-37(41)35-39(3,4)31-27-23-24-28-32-40(5,6)36-38(42)44-34-30-26-22-20-18-16-14-12-10-8-2;/h7-36H2,1-6H3;1H/q+2;/p-1
• InChIKey: KURFLXDTVQVXIG-UHFFFAOYSA-M
• XLogP: 6.63
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.50
LogP ≤ 5	6.63
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-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride?

The IUPAC name of (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride (CID 156594940) is (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride.

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

The canonical SMILES for (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride is CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCC.[Cl-].

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

The InChIKey is KURFLXDTVQVXIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H78N2O4.ClH/c1-7-9-11-13-15-17-19-21-25-29-33-43-37(41)35-39(3,4)31-27-23-24-28-32-40(5,6)36-38(42)44-34-30-26-22-20-18-16-14-12-10-8-2;/h7-36H2,1-6H3;1H/q+2;/p-1.

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

(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride has a molecular weight of 662.50 g/mol, XLogP of 6.63, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride is sourced from PubChem (CID 156594940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).