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

C32H40N2O6S2 — CID 139122421

IUPACpentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
SMILESCCCCC[NH3+].CCCCC[NH3+].O=S(=O)([O-])c1ccc(C#Cc2ccc(C#Cc3ccc(S(=O)(=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H14O6S2.2C5H13N/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*1-2-3-4-5-6/h1-4,9-16H,(H,23,24,25)(H,26,27,28);2*2-6H2,1H3
InChIKeyVCQWKWWATLNXKY-UHFFFAOYSA-N
MW612.81 g/mol
LogP3.13
Rot. Bonds8

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

pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate (PubChem CID 139122421) has the molecular formula C32H40N2O6S2 and a molecular weight of 612.81 g/mol. Its IUPAC name is pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate.

Molecular Properties

Compound Namepentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
PubChem CID139122421
Molecular FormulaC32H40N2O6S2
Molecular Weight612.81 g/mol
Exact Mass612.23
IUPAC Namepentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
SMILESCCCCC[NH3+].CCCCC[NH3+].O=S(=O)([O-])c1ccc(C#Cc2ccc(C#Cc3ccc(S(=O)(=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H14O6S2.2C5H13N/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*1-2-3-4-5-6/h1-4,9-16H,(H,23,24,25)(H,26,27,28);2*2-6H2,1H3
InChIKeyVCQWKWWATLNXKY-UHFFFAOYSA-N
XLogP3.13
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.81
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate?
The IUPAC name of pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate (CID 139122421) is pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate.
What is the SMILES notation for pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate?
The canonical SMILES for pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate is CCCCC[NH3+].CCCCC[NH3+].O=S(=O)([O-])c1ccc(C#Cc2ccc(C#Cc3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.
What is the InChIKey of pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate?
The InChIKey is VCQWKWWATLNXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6S2.2C5H13N/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*1-2-3-4-5-6/h1-4,9-16H,(H,23,24,25)(H,26,27,28);2*2-6H2,1H3.
What are the key properties of pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate?
pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate has a molecular weight of 612.81 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate is sourced from PubChem (CID 139122421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).