4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid

C34H42N2O5 — CID 72531568

About 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid

4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid (PubChem CID 72531568) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid
• PubChem CID: 72531568
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid
• SMILES: CN(CCCCCOc1ccccc1C=CC(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1)Cc1ccncc1
• InChI: InChI=1S/C34H42N2O5/c1-36(26-29-19-21-35-22-20-29)23-7-2-8-24-41-32-11-5-4-10-30(32)16-13-27(9-3-6-12-33(37)38)25-28-14-17-31(18-15-28)34(39)40/h4-5,10-11,13-22,27H,2-3,6-9,12,23-26H2,1H3,(H,37,38)(H,39,40)
• InChIKey: RQWIQGMIHIHANS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The IUPAC name of 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid (CID 72531568) is 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid.

What is the SMILES notation for 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The canonical SMILES for 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid is CN(CCCCCOc1ccccc1C=CC(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1)Cc1ccncc1.

What is the InChIKey of 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

The InChIKey is RQWIQGMIHIHANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-36(26-29-19-21-35-22-20-29)23-7-2-8-24-41-32-11-5-4-10-30(32)16-13-27(9-3-6-12-33(37)38)25-28-14-17-31(18-15-28)34(39)40/h4-5,10-11,13-22,27H,2-3,6-9,12,23-26H2,1H3,(H,37,38)(H,39,40).

What are the key properties of 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid?

4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid has a molecular weight of 558.72 g/mol, XLogP of 6.98, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-carboxy-2-[2-[2-[5-[methyl(pyridin-4-ylmethyl)amino]pentoxy]phenyl]ethenyl]hexyl]benzoic acid is sourced from PubChem (CID 72531568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).