sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate

C32H31ClN3NaO5S — CID 137316683

About sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate

sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate (PubChem CID 137316683) has the molecular formula C32H31ClN3NaO5S and a molecular weight of 628.13 g/mol. Its IUPAC name is sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate
• PubChem CID: 137316683
• Molecular Formula: C32H31ClN3NaO5S
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.16
• IUPAC Name: sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCCCCOc1cc(Cc2nc3c(Cc4ccccc4)nc(-c4ccccc4)cn3c2O)ccc1Cl.[Na+]
• InChI: InChI=1S/C32H32ClN3O5S.Na/c33-26-16-15-24(21-30(26)41-17-9-1-2-10-18-42(38,39)40)20-28-32(37)36-22-29(25-13-7-4-8-14-25)34-27(31(36)35-28)19-23-11-5-3-6-12-23;/h3-8,11-16,21-22,37H,1-2,9-10,17-20H2,(H,38,39,40);/q;+1/p-1
• InChIKey: QRJCCOMIYDOPKO-UHFFFAOYSA-M
• XLogP: 3.43
• TPSA: 116.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate?

The IUPAC name of sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate (CID 137316683) is sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate.

What is the SMILES notation for sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate?

The canonical SMILES for sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate is O=S(=O)([O-])CCCCCCOc1cc(Cc2nc3c(Cc4ccccc4)nc(-c4ccccc4)cn3c2O)ccc1Cl.[Na+].

What is the InChIKey of sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate?

The InChIKey is QRJCCOMIYDOPKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32ClN3O5S.Na/c33-26-16-15-24(21-30(26)41-17-9-1-2-10-18-42(38,39)40)20-28-32(37)36-22-29(25-13-7-4-8-14-25)34-27(31(36)35-28)19-23-11-5-3-6-12-23;/h3-8,11-16,21-22,37H,1-2,9-10,17-20H2,(H,38,39,40);/q;+1/p-1.

What are the key properties of sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate?

sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate has a molecular weight of 628.13 g/mol, XLogP of 3.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-[5-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexane-1-sulfonate is sourced from PubChem (CID 137316683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).