4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium

C32H50N5O6+ — CID 71107714

About 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium

4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 71107714) has the molecular formula C32H50N5O6+ and a molecular weight of 600.78 g/mol. Its IUPAC name is 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 71107714
• Molecular Formula: C32H50N5O6+
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.38
• IUPAC Name: 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1nccn1C
• InChI: InChI=1S/C32H49N5O6/c1-6-7-13-35(14-8-9-16-37(3,4)5)29(39)20-36-19-25(23-17-24(21-38)31-27(18-23)42-22-43-31)30(32(40)41)26(36)10-11-28-33-12-15-34(28)2/h12,15,17-18,25-26,30,38H,6-11,13-14,16,19-22H2,1-5H3/p+1/t25-,26+,30-/m1/s1
• InChIKey: XODUFGQVLUIEQQ-DIIXFEDBSA-O
• XLogP: 2.86
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The IUPAC name of 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 71107714) is 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

What is the SMILES notation for 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The canonical SMILES for 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1C[C@H](c2cc(CO)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1nccn1C.

What is the InChIKey of 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The InChIKey is XODUFGQVLUIEQQ-DIIXFEDBSA-O. The full InChI is InChI=1S/C32H49N5O6/c1-6-7-13-35(14-8-9-16-37(3,4)5)29(39)20-36-19-25(23-17-24(21-38)31-27(18-23)42-22-43-31)30(32(40)41)26(36)10-11-28-33-12-15-34(28)2/h12,15,17-18,25-26,30,38H,6-11,13-14,16,19-22H2,1-5H3/p+1/t25-,26+,30-/m1/s1.

What are the key properties of 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 600.78 g/mol, XLogP of 2.86, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[2-[(2S,3R,4S)-3-carboxy-4-[7-(hydroxymethyl)-1,3-benzodioxol-5-yl]-2-[2-(1-methylimidazol-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 71107714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).