4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium

C31H48N5O4+ — CID 89281572

About 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium

4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (PubChem CID 89281572) has the molecular formula C31H48N5O4+ and a molecular weight of 554.76 g/mol. Its IUPAC name is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• PubChem CID: 89281572
• Molecular Formula: C31H48N5O4+
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.37
• IUPAC Name: 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C=O)[C@@H]1CCc1nccn1C
• InChI: InChI=1S/C31H48N5O4/c1-6-7-15-34(16-8-9-18-36(3,4)5)31(38)21-35-20-25(24-10-12-28-29(19-24)40-23-39-28)26(22-37)27(35)11-13-30-32-14-17-33(30)2/h10,12,14,17,19,22,25-27H,6-9,11,13,15-16,18,20-21,23H2,1-5H3/q+1/t25-,26-,27+/m1/s1
• InChIKey: MADWFIYICNKKJY-PFBJBMPXSA-N
• XLogP: 3.48
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium?

The IUPAC name of 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium (CID 89281572) is 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium.

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

The canonical SMILES for 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C=O)[C@@H]1CCc1nccn1C.

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

The InChIKey is MADWFIYICNKKJY-PFBJBMPXSA-N. The full InChI is InChI=1S/C31H48N5O4/c1-6-7-15-34(16-8-9-18-36(3,4)5)31(38)21-35-20-25(24-10-12-28-29(19-24)40-23-39-28)26(22-37)27(35)11-13-30-32-14-17-33(30)2/h10,12,14,17,19,22,25-27H,6-9,11,13,15-16,18,20-21,23H2,1-5H3/q+1/t25-,26-,27+/m1/s1.

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

4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium has a molecular weight of 554.76 g/mol, XLogP of 3.48, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-formyl-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium is sourced from PubChem (CID 89281572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).