[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide

C35H61IN2O5 — CID 14786012

About [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide

[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide (PubChem CID 14786012) has the molecular formula C35H61IN2O5 and a molecular weight of 716.79 g/mol. Its IUPAC name is [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
• PubChem CID: 14786012
• Molecular Formula: C35H61IN2O5
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.36
• IUPAC Name: [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
• SMILES: CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)C1.[I-]
• InChI: InChI=1S/C35H61N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-40-28-33-26-34(41-29-33)30-42-35(39)37(31(3)38)27-32-21-23-36(5-2)24-22-32;/h21-24,33-34H,4-20,25-30H2,1-3H3;1H/q+1;/p-1
• InChIKey: UOEFSSZVGLCJEZ-UHFFFAOYSA-M
• XLogP: 5.17
• TPSA: 68.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	5.17
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide?

The IUPAC name of [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide (CID 14786012) is [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide.

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

The canonical SMILES for [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cc[n+](CC)cc2)C(C)=O)C1.[I-].

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

The InChIKey is UOEFSSZVGLCJEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H61N2O5.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-40-28-33-26-34(41-29-33)30-42-35(39)37(31(3)38)27-32-21-23-36(5-2)24-22-32;/h21-24,33-34H,4-20,25-30H2,1-3H3;1H/q+1;/p-1.

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

[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide has a molecular weight of 716.79 g/mol, XLogP of 5.17, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide is sourced from PubChem (CID 14786012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).