(2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride

C32H64ClN3O7 — CID 19829193

About (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride

(2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride (PubChem CID 19829193) has the molecular formula C32H64ClN3O7 and a molecular weight of 638.33 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride.

Molecular Properties

• Compound Name: (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride
• PubChem CID: 19829193
• Molecular Formula: C32H64ClN3O7
• Molecular Weight: 638.33 g/mol
• Exact Mass: 637.44
• IUPAC Name: (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OC(OC(=O)NCC[N+](C)(C)CC(=O)OCC)C(C)OC.[Cl-]
• InChI: InChI=1S/C32H63N3O7.ClH/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-31(37)41-30(28(3)39-6)42-32(38)34-25-26-35(4,5)27-29(36)40-8-2;/h28,30H,7-27H2,1-6H3,(H-,33,34,37,38);1H
• InChIKey: OEQFWGKDUGTHII-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.33
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride?

The IUPAC name of (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride (CID 19829193) is (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride.

What is the SMILES notation for (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride?

The canonical SMILES for (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride is CCCCCCCCCCCCCCCCCCNC(=O)OC(OC(=O)NCC[N+](C)(C)CC(=O)OCC)C(C)OC.[Cl-].

What is the InChIKey of (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride?

The InChIKey is OEQFWGKDUGTHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N3O7.ClH/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-31(37)41-30(28(3)39-6)42-32(38)34-25-26-35(4,5)27-29(36)40-8-2;/h28,30H,7-27H2,1-6H3,(H-,33,34,37,38);1H.

What are the key properties of (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride?

(2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride has a molecular weight of 638.33 g/mol, XLogP of 3.70, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethoxy-2-oxoethyl)-[2-[[2-methoxy-1-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium chloride is sourced from PubChem (CID 19829193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).