benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate

C36H32N2O6S2 — CID 139187817

About benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate

benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate (PubChem CID 139187817) has the molecular formula C36H32N2O6S2 and a molecular weight of 652.79 g/mol. Its IUPAC name is benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate.

Molecular Properties

• Compound Name: benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
• PubChem CID: 139187817
• Molecular Formula: C36H32N2O6S2
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.17
• IUPAC Name: benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(C#Cc2ccc(C#Cc3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
• InChI: InChI=1S/C22H14O6S2.2C7H9N/c23-29(24,25)21-13-9-19(10-14-21)7-5-17-1-2-18(4-3-17)6-8-20-11-15-22(16-12-20)30(26,27)28;2*8-6-7-4-2-1-3-5-7/h1-4,9-16H,(H,23,24,25)(H,26,27,28);2*1-5H,6,8H2
• InChIKey: FMSVFZZHTGOGNT-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 169.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate?

The IUPAC name of benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate (CID 139187817) is benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate.

What is the SMILES notation for benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate?

The canonical SMILES for benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate is O=S(=O)([O-])c1ccc(C#Cc2ccc(C#Cc3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.

What is the InChIKey of benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate?

The InChIKey is FMSVFZZHTGOGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6S2.2C7H9N/c23-29(24,25)21-13-9-19(10-14-21)7-5-17-1-2-18(4-3-17)6-8-20-11-15-22(16-12-20)30(26,27)28;2*8-6-7-4-2-1-3-5-7/h1-4,9-16H,(H,23,24,25)(H,26,27,28);2*1-5H,6,8H2.

What are the key properties of benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate?

benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate has a molecular weight of 652.79 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate is sourced from PubChem (CID 139187817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).