6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C44H52N8O12 — CID 170966675

About 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 170966675) has the molecular formula C44H52N8O12 and a molecular weight of 884.94 g/mol. Its IUPAC name is 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 170966675
• Molecular Formula: C44H52N8O12
• Molecular Weight: 884.94 g/mol
• Exact Mass: 884.37
• IUPAC Name: 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: NCCOCCOCCOCCOc1cc(CN(Cc2cccc(COCO)n2)Cc2cccc(C(=O)O)n2)nc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)c1
• InChI: InChI=1S/C44H52N8O12/c45-13-14-60-15-16-61-17-18-62-19-20-64-38-21-36(27-51(24-32-6-2-10-39(48-32)42(54)55)23-31-5-1-9-35(46-31)29-63-30-53)47-37(22-38)28-52(25-33-7-3-11-40(49-33)43(56)57)26-34-8-4-12-41(50-34)44(58)59/h1-12,21-22,53H,13-20,23-30,45H2,(H,54,55)(H,56,57)(H,58,59)
• InChIKey: JZVMXGZQIFFGIU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 275.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.94
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 170966675) is 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is NCCOCCOCCOCCOc1cc(CN(Cc2cccc(COCO)n2)Cc2cccc(C(=O)O)n2)nc(CN(Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)c1.

What is the InChIKey of 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is JZVMXGZQIFFGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N8O12/c45-13-14-60-15-16-61-17-18-62-19-20-64-38-21-36(27-51(24-32-6-2-10-39(48-32)42(54)55)23-31-5-1-9-35(46-31)29-63-30-53)47-37(22-38)28-52(25-33-7-3-11-40(49-33)43(56)57)26-34-8-4-12-41(50-34)44(58)59/h1-12,21-22,53H,13-20,23-30,45H2,(H,54,55)(H,56,57)(H,58,59).

What are the key properties of 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 884.94 g/mol, XLogP of 3.01, 30 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-6-[[(6-carboxy-2-pyridinyl)methyl-[[6-(hydroxymethoxymethyl)-2-pyridinyl]methyl]amino]methyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170966675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).