[5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C31H37IN2O5 — CID 15123181

About [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

[5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 15123181) has the molecular formula C31H37IN2O5 and a molecular weight of 644.55 g/mol. Its IUPAC name is [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

• Compound Name: [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• PubChem CID: 15123181
• Molecular Formula: C31H37IN2O5
• Molecular Weight: 644.55 g/mol
• Exact Mass: 644.17
• IUPAC Name: [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
• SMILES: CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCC(c2ccccc2)c2ccccc2)C1.[I-]
• InChI: InChI=1S/C31H37N2O5.HI/c1-3-32-18-11-10-16-28(32)21-33(24(2)34)31(35)38-23-25-20-30(37-22-25)36-19-17-29(26-12-6-4-7-13-26)27-14-8-5-9-15-27;/h4-16,18,25,29-30H,3,17,19-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: OJVYMIPIMXXEOA-UHFFFAOYSA-M
• XLogP: 2.08
• TPSA: 68.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The IUPAC name of [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 15123181) is [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

What is the SMILES notation for [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The canonical SMILES for [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCC(c2ccccc2)c2ccccc2)C1.[I-].

What is the InChIKey of [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

The InChIKey is OJVYMIPIMXXEOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37N2O5.HI/c1-3-32-18-11-10-16-28(32)21-33(24(2)34)31(35)38-23-25-20-30(37-22-25)36-19-17-29(26-12-6-4-7-13-26)27-14-8-5-9-15-27;/h4-16,18,25,29-30H,3,17,19-23H2,1-2H3;1H/q+1;/p-1.

What are the key properties of [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?

[5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 644.55 g/mol, XLogP of 2.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,3-diphenylpropoxy)oxolan-3-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 15123181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).