[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate

C34H59N2O5+ — CID 67903416

About [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate

[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate (PubChem CID 67903416) has the molecular formula C34H59N2O5+ and a molecular weight of 575.86 g/mol. Its IUPAC name is [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
• PubChem CID: 67903416
• Molecular Formula: C34H59N2O5+
• Molecular Weight: 575.86 g/mol
• Exact Mass: 575.44
• IUPAC Name: [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2C)C(C)=O)C1
• InChI: InChI=1S/C34H59N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-39-27-31-25-33(40-28-31)29-41-34(38)36(30(2)37)26-32-22-19-20-23-35(32)3/h19-20,22-23,31,33H,4-18,21,24-29H2,1-3H3/q+1/t31-,33-/m1/s1
• InChIKey: ZDOJVFPVZTWVEU-ZQWAWDFXSA-N
• XLogP: 7.68
• TPSA: 68.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.86
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
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 [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate?

The IUPAC name of [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate (CID 67903416) is [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate.

What is the SMILES notation for [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate?

The canonical SMILES for [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate is CCCCCCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COC(=O)N(Cc2cccc[n+]2C)C(C)=O)C1.

What is the InChIKey of [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate?

The InChIKey is ZDOJVFPVZTWVEU-ZQWAWDFXSA-N. The full InChI is InChI=1S/C34H59N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-39-27-31-25-33(40-28-31)29-41-34(38)36(30(2)37)26-32-22-19-20-23-35(32)3/h19-20,22-23,31,33H,4-18,21,24-29H2,1-3H3/q+1/t31-,33-/m1/s1.

What are the key properties of [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate?

[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate has a molecular weight of 575.86 g/mol, XLogP of 7.68, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 67903416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).