[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide

C34H62IN3O6S — CID 19829185

About [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide (PubChem CID 19829185) has the molecular formula C34H62IN3O6S and a molecular weight of 767.86 g/mol. Its IUPAC name is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide
• PubChem CID: 19829185
• Molecular Formula: C34H62IN3O6S
• Molecular Weight: 767.86 g/mol
• Exact Mass: 767.34
• IUPAC Name: [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1scc[n+]1CCCC)C(C)=O)OC.[I-]
• InChI: InChI=1S/C34H61N3O6S.HI/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35-33(39)42-28-31(41-4)29-43-34(40)37(30(3)38)27-32-36(24-8-6-2)25-26-44-32;/h25-26,31H,5-24,27-29H2,1-4H3;1H
• InChIKey: CSJZROSRJFEWRL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.86
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide?

The IUPAC name of [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide (CID 19829185) is [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide.

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

The canonical SMILES for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1scc[n+]1CCCC)C(C)=O)OC.[I-].

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

The InChIKey is CSJZROSRJFEWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61N3O6S.HI/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-35-33(39)42-28-31(41-4)29-43-34(40)37(30(3)38)27-32-36(24-8-6-2)25-26-44-32;/h25-26,31H,5-24,27-29H2,1-4H3;1H.

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

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide has a molecular weight of 767.86 g/mol, XLogP of 5.33, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(3-butyl-1,3-thiazol-3-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 19829185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).