[3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

C36H52N3O5+ — CID 20869884

About [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium

[3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (PubChem CID 20869884) has the molecular formula C36H52N3O5+ and a molecular weight of 606.83 g/mol. Its IUPAC name is [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• PubChem CID: 20869884
• Molecular Formula: C36H52N3O5+
• Molecular Weight: 606.83 g/mol
• Exact Mass: 606.39
• IUPAC Name: [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium
• SMILES: CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CC(C)(C)C=C(C)C)c1cccc(C[N+](C)(C)C)c1
• InChI: InChI=1S/C36H51N3O5/c1-9-10-16-38(28-13-11-12-26(17-28)23-39(6,7)8)33(40)22-37-21-29(27-14-15-31-32(18-27)44-24-43-31)34(35(41)42)30(37)20-36(4,5)19-25(2)3/h11-15,17-19,29-30,34H,9-10,16,20-24H2,1-8H3/p+1
• InChIKey: YJPSHAXNDLVLFU-UHFFFAOYSA-O
• XLogP: 6.31
• 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	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The IUPAC name of [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium (CID 20869884) is [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium.

What is the SMILES notation for [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The canonical SMILES for [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CC(C)(C)C=C(C)C)c1cccc(C[N+](C)(C)C)c1.

What is the InChIKey of [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

The InChIKey is YJPSHAXNDLVLFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H51N3O5/c1-9-10-16-38(28-13-11-12-26(17-28)23-39(6,7)8)33(40)22-37-21-29(27-14-15-31-32(18-27)44-24-43-31)34(35(41)42)30(37)20-36(4,5)19-25(2)3/h11-15,17-19,29-30,34H,9-10,16,20-24H2,1-8H3/p+1.

What are the key properties of [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium?

[3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium has a molecular weight of 606.83 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[4-(1,3-benzodioxol-5-yl)-3-carboxy-2-(2,2,4-trimethylpent-3-enyl)pyrrolidin-1-yl]acetyl]-butylamino]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 20869884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).