4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium

C34H48N3O7+ — CID 20870173

About 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium

4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (PubChem CID 20870173) has the molecular formula C34H48N3O7+ and a molecular weight of 610.77 g/mol. Its IUPAC name is 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• PubChem CID: 20870173
• Molecular Formula: C34H48N3O7+
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.35
• IUPAC Name: 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCc1cccc2c1OCO2
• InChI: InChI=1S/C34H47N3O7/c1-5-6-16-35(17-7-8-18-37(2,3)4)31(38)21-36-20-26(25-13-15-28-30(19-25)43-22-41-28)32(34(39)40)27(36)14-12-24-10-9-11-29-33(24)44-23-42-29/h9-11,13,15,19,26-27,32H,5-8,12,14,16-18,20-23H2,1-4H3/p+1
• InChIKey: UEVOAQQWICIUKE-UHFFFAOYSA-O
• XLogP: 4.36
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The IUPAC name of 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (CID 20870173) is 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

What is the SMILES notation for 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The canonical SMILES for 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCc1cccc2c1OCO2.

What is the InChIKey of 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The InChIKey is UEVOAQQWICIUKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H47N3O7/c1-5-6-16-35(17-7-8-18-37(2,3)4)31(38)21-36-20-26(25-13-15-28-30(19-25)43-22-41-28)32(34(39)40)27(36)14-12-24-10-9-11-29-33(24)44-23-42-29/h9-11,13,15,19,26-27,32H,5-8,12,14,16-18,20-23H2,1-4H3/p+1.

What are the key properties of 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium has a molecular weight of 610.77 g/mol, XLogP of 4.36, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is sourced from PubChem (CID 20870173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).