6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

C37H65N2O5+ — CID 70369778

About 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (PubChem CID 70369778) has the molecular formula C37H65N2O5+ and a molecular weight of 617.94 g/mol. Its IUPAC name is 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• PubChem CID: 70369778
• Molecular Formula: C37H65N2O5+
• Molecular Weight: 617.94 g/mol
• Exact Mass: 617.49
• IUPAC Name: 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• SMILES: CCCCCCCCCCCCCCC[C@H]1CC[C@@H](COCCCCCCOC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1
• InChI: InChI=1S/C37H65N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-25-35-26-27-36(44-35)32-42-29-22-17-18-23-30-43-37(41)39(33(3)40)31-34-24-20-21-28-38(34)5-2/h20-21,24,28,35-36H,4-19,22-23,25-27,29-32H2,1-3H3/q+1/t35-,36-/m0/s1
• InChIKey: RWIWRXLRKBDWBP-ZPGRZCPFSA-N
• XLogP: 9.09
• TPSA: 68.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.94
LogP ≤ 5	9.09
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 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The IUPAC name of 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (CID 70369778) is 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

What is the SMILES notation for 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The canonical SMILES for 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is CCCCCCCCCCCCCCC[C@H]1CC[C@@H](COCCCCCCOC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.

What is the InChIKey of 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The InChIKey is RWIWRXLRKBDWBP-ZPGRZCPFSA-N. The full InChI is InChI=1S/C37H65N2O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-25-35-26-27-36(44-35)32-42-29-22-17-18-23-30-43-37(41)39(33(3)40)31-34-24-20-21-28-38(34)5-2/h20-21,24,28,35-36H,4-19,22-23,25-27,29-32H2,1-3H3/q+1/t35-,36-/m0/s1.

What are the key properties of 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate has a molecular weight of 617.94 g/mol, XLogP of 9.09, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S,5S)-5-pentadecyloxolan-2-yl]methoxy]hexyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 70369778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).