[(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

C34H59N2O6+ — CID 18644204

About [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

[(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (PubChem CID 18644204) has the molecular formula C34H59N2O6+ and a molecular weight of 591.85 g/mol. Its IUPAC name is [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• PubChem CID: 18644204
• Molecular Formula: C34H59N2O6+
• Molecular Weight: 591.85 g/mol
• Exact Mass: 591.44
• IUPAC Name: [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)OCC)C1
• InChI: InChI=1S/C34H59N2O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-24-39-27-30-25-32(41-28-30)29-42-34(38)36(33(37)40-6-3)26-31-22-19-20-23-35(31)5-2/h19-20,22-23,30,32H,4-18,21,24-29H2,1-3H3/q+1/t30-,32-/m0/s1
• InChIKey: QHGXNFJAMNNEHE-CDZUIXILSA-N
• XLogP: 7.99
• TPSA: 78.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.85
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
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 [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The IUPAC name of [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (CID 18644204) is [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

What is the SMILES notation for [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The canonical SMILES for [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is CCCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(=O)OCC)C1.

What is the InChIKey of [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The InChIKey is QHGXNFJAMNNEHE-CDZUIXILSA-N. The full InChI is InChI=1S/C34H59N2O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-24-39-27-30-25-32(41-28-30)29-42-34(38)36(33(37)40-6-3)26-31-22-19-20-23-35(31)5-2/h19-20,22-23,30,32H,4-18,21,24-29H2,1-3H3/q+1/t30-,32-/m0/s1.

What are the key properties of [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

[(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate has a molecular weight of 591.85 g/mol, XLogP of 7.99, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 18644204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).