[3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium

C36H52N3O5+ — CID 20870035

About [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium

[3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (PubChem CID 20870035) has the molecular formula C36H52N3O5+ and a molecular weight of 606.83 g/mol. Its IUPAC name is [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• PubChem CID: 20870035
• Molecular Formula: C36H52N3O5+
• Molecular Weight: 606.83 g/mol
• Exact Mass: 606.39
• IUPAC Name: [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCC1CCCCO1)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C36H51N3O5/c1-5-6-18-38(29-11-9-10-26(21-29)25-39(2,3)4)34(40)24-37-23-31(27-13-16-33-28(22-27)17-20-44-33)35(36(41)42)32(37)15-14-30-12-7-8-19-43-30/h9-11,13,16,21-22,30-32,35H,5-8,12,14-15,17-20,23-25H2,1-4H3/p+1
• InChIKey: XCNFPRIYJRSSAT-UHFFFAOYSA-O
• XLogP: 5.48
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium (CID 20870035) is [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1CC(c2ccc3c(c2)CCO3)C(C(=O)O)C1CCC1CCCCO1)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

The InChIKey is XCNFPRIYJRSSAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H51N3O5/c1-5-6-18-38(29-11-9-10-26(21-29)25-39(2,3)4)34(40)24-37-23-31(27-13-16-33-28(22-27)17-20-44-33)35(36(41)42)32(37)15-14-30-12-7-8-19-43-30/h9-11,13,16,21-22,30-32,35H,5-8,12,14-15,17-20,23-25H2,1-4H3/p+1.

What are the key properties of [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium?

[3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium has a molecular weight of 606.83 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[butyl-[2-[3-carboxy-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 20870035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).