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

C31H53N2O4+ — CID 70369742

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

[(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (PubChem CID 70369742) has the molecular formula C31H53N2O4+ and a molecular weight of 517.78 g/mol. Its IUPAC name is [(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• PubChem CID: 70369742
• Molecular Formula: C31H53N2O4+
• Molecular Weight: 517.78 g/mol
• Exact Mass: 517.40
• IUPAC Name: [(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• SMILES: CCCCCCCCCCCCCCC[C@H]1CC[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1
• InChI: InChI=1S/C31H53N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-23-30(37-29)26-36-31(35)33(27(3)34)25-28-20-18-19-24-32(28)5-2/h18-20,24,29-30H,4-17,21-23,25-26H2,1-3H3/q+1/t29-,30-/m0/s1
• InChIKey: BPKBBVZVTPPPBP-KYJUHHDHSA-N
• XLogP: 7.51
• TPSA: 59.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.78
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of [(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (CID 70369742) is [(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

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

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

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

The InChIKey is BPKBBVZVTPPPBP-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H53N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-23-30(37-29)26-36-31(35)33(27(3)34)25-28-20-18-19-24-32(28)5-2/h18-20,24,29-30H,4-17,21-23,25-26H2,1-3H3/q+1/t29-,30-/m0/s1.

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

[(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate has a molecular weight of 517.78 g/mol, XLogP of 7.51, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-5-pentadecyloxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 70369742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).