[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride

C36H62ClN3O5S — CID 14834871

About [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride

[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride (PubChem CID 14834871) has the molecular formula C36H62ClN3O5S and a molecular weight of 684.43 g/mol. Its IUPAC name is [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride.

Molecular Properties

• Compound Name: [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
• PubChem CID: 14834871
• Molecular Formula: C36H62ClN3O5S
• Molecular Weight: 684.43 g/mol
• Exact Mass: 683.41
• IUPAC Name: [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCCC[n+]1cccc2ccccc21)OC.[Cl-]
• InChI: InChI=1S/C36H61N3O5S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-37-36(40)44-32-34(43-2)31-38-45(41,42)30-22-21-28-39-29-23-25-33-24-18-19-26-35(33)39;/h18-19,23-26,29,34,38H,3-17,20-22,27-28,30-32H2,1-2H3;1H
• InChIKey: FBMVQGSPBUGCBD-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 97.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.43
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride?

The IUPAC name of [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride (CID 14834871) is [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride.

What is the SMILES notation for [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride?

The canonical SMILES for [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCCC[n+]1cccc2ccccc21)OC.[Cl-].

What is the InChIKey of [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride?

The InChIKey is FBMVQGSPBUGCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N3O5S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-37-36(40)44-32-34(43-2)31-38-45(41,42)30-22-21-28-39-29-23-25-33-24-18-19-26-35(33)39;/h18-19,23-26,29,34,38H,3-17,20-22,27-28,30-32H2,1-2H3;1H.

What are the key properties of [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride?

[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride has a molecular weight of 684.43 g/mol, XLogP of 4.83, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride is sourced from PubChem (CID 14834871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).