1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride

C44H71ClN4O9 — CID 67780825

About 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride

1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride (PubChem CID 67780825) has the molecular formula C44H71ClN4O9 and a molecular weight of 835.52 g/mol. Its IUPAC name is 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride.

Molecular Properties

• Compound Name: 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride
• PubChem CID: 67780825
• Molecular Formula: C44H71ClN4O9
• Molecular Weight: 835.52 g/mol
• Exact Mass: 834.49
• IUPAC Name: 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride
• SMILES: CCCCCCCCCCCCCCCC(CC)NC(=O)OCC(CN(C(=O)OC(CC)OC(=O)NCc1cccc[n+]1CC)C(=O)c1ccccc1OC)OC.[Cl-]
• InChI: InChI=1S/C44H70N4O9.ClH/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-27-35(8-2)46-43(51)55-34-37(53-5)33-48(41(49)38-29-23-24-30-39(38)54-6)44(52)57-40(9-3)56-42(50)45-32-36-28-25-26-31-47(36)10-4;/h23-26,28-31,35,37,40H,7-22,27,32-34H2,1-6H3,(H-,45,46,50,51);1H
• InChIKey: XHJNGZVTBQELQR-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 145.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.52
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride?

The IUPAC name of 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride (CID 67780825) is 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride.

What is the SMILES notation for 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride?

The canonical SMILES for 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride is CCCCCCCCCCCCCCCC(CC)NC(=O)OCC(CN(C(=O)OC(CC)OC(=O)NCc1cccc[n+]1CC)C(=O)c1ccccc1OC)OC.[Cl-].

What is the InChIKey of 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride?

The InChIKey is XHJNGZVTBQELQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70N4O9.ClH/c1-7-11-12-13-14-15-16-17-18-19-20-21-22-27-35(8-2)46-43(51)55-34-37(53-5)33-48(41(49)38-29-23-24-30-39(38)54-6)44(52)57-40(9-3)56-42(50)45-32-36-28-25-26-31-47(36)10-4;/h23-26,28-31,35,37,40H,7-22,27,32-34H2,1-6H3,(H-,45,46,50,51);1H.

What are the key properties of 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride?

1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride has a molecular weight of 835.52 g/mol, XLogP of 6.25, 29 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethylpyridin-1-ium-2-yl)methylcarbamoyloxy]propyl N-(2-methoxybenzoyl)-N-[2-methoxy-3-(octadecan-3-ylcarbamoyloxy)propyl]carbamate chloride is sourced from PubChem (CID 67780825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).