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

C30H49N4O6+ — CID 20869859

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

3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium (PubChem CID 20869859) has the molecular formula C30H49N4O6+ and a molecular weight of 561.74 g/mol. Its IUPAC name is 3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
• PubChem CID: 20869859
• Molecular Formula: C30H49N4O6+
• Molecular Weight: 561.74 g/mol
• Exact Mass: 561.36
• IUPAC Name: 3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN(CC)C(C)=O
• InChI: InChI=1S/C30H48N4O6/c1-7-9-14-32(15-10-17-34(4,5)6)28(36)20-33-19-24(23-11-12-26-27(18-23)40-21-39-26)29(30(37)38)25(33)13-16-31(8-2)22(3)35/h11-12,18,24-25,29H,7-10,13-17,19-21H2,1-6H3/p+1
• InChIKey: NLIRSLMNQPEVLW-UHFFFAOYSA-O
• XLogP: 2.87
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.74
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium (CID 20869859) is 3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium.

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

The canonical SMILES for 3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium is CCCCN(CCC[N+](C)(C)C)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1CCN(CC)C(C)=O.

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

The InChIKey is NLIRSLMNQPEVLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H48N4O6/c1-7-9-14-32(15-10-17-34(4,5)6)28(36)20-33-19-24(23-11-12-26-27(18-23)40-21-39-26)29(30(37)38)25(33)13-16-31(8-2)22(3)35/h11-12,18,24-25,29H,7-10,13-17,19-21H2,1-6H3/p+1.

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

3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium has a molecular weight of 561.74 g/mol, XLogP of 2.87, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]propyl-trimethylazanium is sourced from PubChem (CID 20869859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).