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

C39H60ClN3O6S — CID 22870707

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

[(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride (PubChem CID 22870707) has the molecular formula C39H60ClN3O6S and a molecular weight of 734.44 g/mol. Its IUPAC name is [(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride.

Molecular Properties

• Compound Name: [(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride
• PubChem CID: 22870707
• Molecular Formula: C39H60ClN3O6S
• Molecular Weight: 734.44 g/mol
• Exact Mass: 733.39
• IUPAC Name: [(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride
• SMILES: CCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)S1.[Cl-]
• InChI: InChI=1S/C39H59N3O6S.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-26-40-38(44)47-30-33-28-34(49-33)31-48-39(45)42(29-32-23-20-22-27-41(32)5-2)37(43)35-24-18-19-25-36(35)46-3;/h18-20,22-25,27,33-34H,4-17,21,26,28-31H2,1-3H3;1H/t33-,34-;/m0./s1
• InChIKey: JAKYQOHNPPSUNB-GFLYYBHISA-N
• XLogP: 5.87
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.44
LogP ≤ 5	5.87
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride?

The IUPAC name of [(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride (CID 22870707) is [(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride.

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

The canonical SMILES for [(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride is CCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)S1.[Cl-].

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

The InChIKey is JAKYQOHNPPSUNB-GFLYYBHISA-N. The full InChI is InChI=1S/C39H59N3O6S.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-26-40-38(44)47-30-33-28-34(49-33)31-48-39(45)42(29-32-23-20-22-27-41(32)5-2)37(43)35-24-18-19-25-36(35)46-3;/h18-20,22-25,27,33-34H,4-17,21,26,28-31H2,1-3H3;1H/t33-,34-;/m0./s1.

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

[(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride has a molecular weight of 734.44 g/mol, XLogP of 5.87, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride is sourced from PubChem (CID 22870707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).