6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid

C40H38N4O2+2 — CID 121289791

About 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 121289791) has the molecular formula C40H38N4O2+2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
• PubChem CID: 121289791
• Molecular Formula: C40H38N4O2+2
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.30
• IUPAC Name: 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
• SMILES: CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C40H37N4O2/c1-2-43-25-20-32(21-26-43)30-12-16-34(17-13-30)37-29-38(42-40(41-37)36-9-5-3-6-10-36)35-18-14-31(15-19-35)33-22-27-44(28-23-33)24-8-4-7-11-39(45)46/h3,5-6,9-10,12-23,25-29H,2,4,7-8,11,24H2,1H3/q+1/p+1
• InChIKey: HOOWJFLUQAVBSN-UHFFFAOYSA-O
• XLogP: 8.05
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid (CID 121289791) is 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid is CC[n+]1ccc(-c2ccc(-c3cc(-c4ccc(-c5cc[n+](CCCCCC(=O)O)cc5)cc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?

The InChIKey is HOOWJFLUQAVBSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H37N4O2/c1-2-43-25-20-32(21-26-43)30-12-16-34(17-13-30)37-29-38(42-40(41-37)36-9-5-3-6-10-36)35-18-14-31(15-19-35)33-22-27-44(28-23-33)24-8-4-7-11-39(45)46/h3,5-6,9-10,12-23,25-29H,2,4,7-8,11,24H2,1H3/q+1/p+1.

What are the key properties of 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid?

6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 606.77 g/mol, XLogP of 8.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 121289791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).