[(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

C36H64N3O5+ — CID 54249400

About [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

[(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (PubChem CID 54249400) has the molecular formula C36H64N3O5+ and a molecular weight of 618.92 g/mol. Its IUPAC name is [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• PubChem CID: 54249400
• Molecular Formula: C36H64N3O5+
• Molecular Weight: 618.92 g/mol
• Exact Mass: 618.48
• IUPAC Name: [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@]1(C)CC[C@@](C)(COC(=O)NCc2cccc[n+]2CC)O1
• InChI: InChI=1S/C36H63N3O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-37-33(40)42-30-35(3)25-26-36(4,44-35)31-43-34(41)38-29-32-24-21-23-28-39(32)6-2/h21,23-24,28H,5-20,22,25-27,29-31H2,1-4H3,(H-,37,38,40,41)/p+1/t35-,36+/m1/s1
• InChIKey: QVRMTTGYXXJFSV-XDSPJLLDSA-O
• XLogP: 8.54
• TPSA: 89.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.92
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
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 [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The IUPAC name of [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate (CID 54249400) is [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate.

What is the SMILES notation for [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The canonical SMILES for [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@]1(C)CC[C@@](C)(COC(=O)NCc2cccc[n+]2CC)O1.

What is the InChIKey of [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

The InChIKey is QVRMTTGYXXJFSV-XDSPJLLDSA-O. The full InChI is InChI=1S/C36H63N3O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-37-33(40)42-30-35(3)25-26-36(4,44-35)31-43-34(41)38-29-32-24-21-23-28-39(32)6-2/h21,23-24,28H,5-20,22,25-27,29-31H2,1-4H3,(H-,37,38,40,41)/p+1/t35-,36+/m1/s1.

What are the key properties of [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate?

[(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate has a molecular weight of 618.92 g/mol, XLogP of 8.54, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate is sourced from PubChem (CID 54249400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).