[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride

C33H56ClN3O5S — CID 70341637

About [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride

[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride (PubChem CID 70341637) has the molecular formula C33H56ClN3O5S and a molecular weight of 642.35 g/mol. Its IUPAC name is [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride.

Molecular Properties

• Compound Name: [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
• PubChem CID: 70341637
• Molecular Formula: C33H56ClN3O5S
• Molecular Weight: 642.35 g/mol
• Exact Mass: 641.36
• IUPAC Name: [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
• SMILES: CCCCCCCCCCCCCCCCNC(=O)OCC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-]
• InChI: InChI=1S/C33H55N3O5S.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22-34-32(38)40-26-30-24-31(42-30)27-41-33(39)36(28(3)37)25-29-21-18-20-23-35(29)5-2;/h18,20-21,23,30-31H,4-17,19,22,24-27H2,1-3H3;1H
• InChIKey: LZEZRIRPOALVCB-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 88.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.35
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The IUPAC name of [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride (CID 70341637) is [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride.

What is the SMILES notation for [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The canonical SMILES for [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride is CCCCCCCCCCCCCCCCNC(=O)OCC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-].

What is the InChIKey of [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

The InChIKey is LZEZRIRPOALVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O5S.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22-34-32(38)40-26-30-24-31(42-30)27-41-33(39)36(28(3)37)25-29-21-18-20-23-35(29)5-2;/h18,20-21,23,30-31H,4-17,19,22,24-27H2,1-3H3;1H.

What are the key properties of [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride?

[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride has a molecular weight of 642.35 g/mol, XLogP of 4.56, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride is sourced from PubChem (CID 70341637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).