4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)

C34H60N2O6S2 — CID 140766321

IUPAC4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
SMILESCCCCC[N+](CC)(CC)CC.CCCCC[N+](CC)(CC)CC.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10O6S2.2C11H26N/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2*1-5-9-10-11-12(6-2,7-3)8-4/h1-8H,(H,13,14,15)(H,16,17,18);2*5-11H2,1-4H3/q;2*+1/p-2
InChIKeyVTZDDUIYYBRGDI-UHFFFAOYSA-L
MW657.00 g/mol
LogP7.27
Rot. Bonds17

About 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)

4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium) (PubChem CID 140766321) has the molecular formula C34H60N2O6S2 and a molecular weight of 657.00 g/mol. Its IUPAC name is 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium).

Molecular Properties

Compound Name4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
PubChem CID140766321
Molecular FormulaC34H60N2O6S2
Molecular Weight657.00 g/mol
Exact Mass656.39
IUPAC Name4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
SMILESCCCCC[N+](CC)(CC)CC.CCCCC[N+](CC)(CC)CC.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10O6S2.2C11H26N/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2*1-5-9-10-11-12(6-2,7-3)8-4/h1-8H,(H,13,14,15)(H,16,17,18);2*5-11H2,1-4H3/q;2*+1/p-2
InChIKeyVTZDDUIYYBRGDI-UHFFFAOYSA-L
XLogP7.27
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.00
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
CID 139954858
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)?
The IUPAC name of 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium) (CID 140766321) is 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium).
What is the SMILES notation for 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)?
The canonical SMILES for 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium) is CCCCC[N+](CC)(CC)CC.CCCCC[N+](CC)(CC)CC.O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)?
The InChIKey is VTZDDUIYYBRGDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10O6S2.2C11H26N/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;2*1-5-9-10-11-12(6-2,7-3)8-4/h1-8H,(H,13,14,15)(H,16,17,18);2*5-11H2,1-4H3/q;2*+1/p-2.
What are the key properties of 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)?
4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium) has a molecular weight of 657.00 g/mol, XLogP of 7.27, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium) is sourced from PubChem (CID 140766321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).