[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate

C33H64N3O6+ — CID 19829190

About [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate (PubChem CID 19829190) has the molecular formula C33H64N3O6+ and a molecular weight of 598.89 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate
• PubChem CID: 19829190
• Molecular Formula: C33H64N3O6+
• Molecular Weight: 598.89 g/mol
• Exact Mass: 598.48
• IUPAC Name: [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCC1CCC[N+]1(CC)C(C)=O)OC
• InChI: InChI=1S/C33H63N3O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-32(38)41-27-31(40-4)28-42-33(39)35-26-30-23-22-25-36(30,6-2)29(3)37/h30-31H,5-28H2,1-4H3,(H-,34,35,38,39)/p+1
• InChIKey: MDTWCAJDOWAXBA-UHFFFAOYSA-O
• XLogP: 7.26
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.89
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate?

The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate (CID 19829190) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate.

What is the SMILES notation for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate?

The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)NCC1CCC[N+]1(CC)C(C)=O)OC.

What is the InChIKey of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate?

The InChIKey is MDTWCAJDOWAXBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H63N3O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34-32(38)41-27-31(40-4)28-42-33(39)35-26-30-23-22-25-36(30,6-2)29(3)37/h30-31H,5-28H2,1-4H3,(H-,34,35,38,39)/p+1.

What are the key properties of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate?

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate has a molecular weight of 598.89 g/mol, XLogP of 7.26, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-[(1-acetyl-1-ethylpyrrolidin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 19829190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).