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

C36H32N2O6S2 — CID 139187817

IUPACbenzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C#Cc2ccc(C#Cc3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
InChIInChI=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
InChIKeyFMSVFZZHTGOGNT-UHFFFAOYSA-N
MW652.79 g/mol
LogP3.15
Rot. Bonds4

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 Namebenzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
PubChem CID139187817
Molecular FormulaC36H32N2O6S2
Molecular Weight652.79 g/mol
Exact Mass652.17
IUPAC Namebenzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C#Cc2ccc(C#Cc3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
InChIInChI=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
InChIKeyFMSVFZZHTGOGNT-UHFFFAOYSA-N
XLogP3.15
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).