3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide

C31H35IN2O3 — CID 25117523

About 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide

3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide (PubChem CID 25117523) has the molecular formula C31H35IN2O3 and a molecular weight of 610.54 g/mol. Its IUPAC name is 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide.

Molecular Properties

• Compound Name: 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide
• PubChem CID: 25117523
• Molecular Formula: C31H35IN2O3
• Molecular Weight: 610.54 g/mol
• Exact Mass: 610.17
• IUPAC Name: 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide
• SMILES: CC[N+]1(CCc2ccc3c(c2)OCO3)CC2C(CC(C(N)=O)(c3ccccc3)c3ccccc3)C2C1.[I-]
• InChI: InChI=1S/C31H34N2O3.HI/c1-2-33(16-15-22-13-14-28-29(17-22)36-21-35-28)19-26-25(27(26)20-33)18-31(30(32)34,23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-14,17,25-27H,2,15-16,18-21H2,1H3,(H-,32,34);1H
• InChIKey: XIGCBVXVDZOQGQ-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide?

The IUPAC name of 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide (CID 25117523) is 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide.

What is the SMILES notation for 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide?

The canonical SMILES for 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide is CC[N+]1(CCc2ccc3c(c2)OCO3)CC2C(CC(C(N)=O)(c3ccccc3)c3ccccc3)C2C1.[I-].

What is the InChIKey of 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide?

The InChIKey is XIGCBVXVDZOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3.HI/c1-2-33(16-15-22-13-14-28-29(17-22)36-21-35-28)19-26-25(27(26)20-33)18-31(30(32)34,23-9-5-3-6-10-23)24-11-7-4-8-12-24;/h3-14,17,25-27H,2,15-16,18-21H2,1H3,(H-,32,34);1H.

What are the key properties of 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide?

3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide has a molecular weight of 610.54 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-3-azoniabicyclo[3.1.0]hexan-6-yl]-2,2-diphenylpropanamide iodide is sourced from PubChem (CID 25117523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).