4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium

C33H53N4O7+ — CID 20870540

About 4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium

4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (PubChem CID 20870540) has the molecular formula C33H53N4O7+ and a molecular weight of 617.81 g/mol. Its IUPAC name is 4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• PubChem CID: 20870540
• Molecular Formula: C33H53N4O7+
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.39
• IUPAC Name: 4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium
• SMILES: CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCN1CCCCC1=O
• InChI: InChI=1S/C33H52N4O7/c1-6-7-14-34(16-10-11-18-37(2,3)4)30(39)22-36-21-25(24-19-27(42-5)32-28(20-24)43-23-44-32)31(33(40)41)26(36)13-17-35-15-9-8-12-29(35)38/h19-20,25-26,31H,6-18,21-23H2,1-5H3/p+1
• InChIKey: HMKIAXBCNJZWIT-UHFFFAOYSA-O
• XLogP: 3.41
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium?

The IUPAC name of 4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium (CID 20870540) is 4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium.

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

The canonical SMILES for 4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is CCCCN(CCCC[N+](C)(C)C)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)O)C1CCN1CCCCC1=O.

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

The InChIKey is HMKIAXBCNJZWIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H52N4O7/c1-6-7-14-34(16-10-11-18-37(2,3)4)30(39)22-36-21-25(24-19-27(42-5)32-28(20-24)43-23-44-32)31(33(40)41)26(36)13-17-35-15-9-8-12-29(35)38/h19-20,25-26,31H,6-18,21-23H2,1-5H3/p+1.

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

4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium has a molecular weight of 617.81 g/mol, XLogP of 3.41, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl-[2-[3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 20870540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).