2-phenylethenesulfonate;tetraoctylazanium

C40H75NO3S — CID 118874939

IUPAC2-phenylethenesulfonate;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C=Cc1ccccc1
InChIInChI=1S/C32H68N.C8H8O3S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;9-12(10,11)7-6-8-4-2-1-3-5-8/h5-32H2,1-4H3;1-7H,(H,9,10,11)/q+1;/p-1
InChIKeyPJECCFDGXCWDFP-UHFFFAOYSA-M
MW650.11 g/mol
LogP12.45
Rot. Bonds30

About 2-phenylethenesulfonate;tetraoctylazanium

2-phenylethenesulfonate;tetraoctylazanium (PubChem CID 118874939) has the molecular formula C40H75NO3S and a molecular weight of 650.11 g/mol. Its IUPAC name is 2-phenylethenesulfonate;tetraoctylazanium.

Molecular Properties

Compound Name2-phenylethenesulfonate;tetraoctylazanium
PubChem CID118874939
Molecular FormulaC40H75NO3S
Molecular Weight650.11 g/mol
Exact Mass649.55
IUPAC Name2-phenylethenesulfonate;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C=Cc1ccccc1
InChIInChI=1S/C32H68N.C8H8O3S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;9-12(10,11)7-6-8-4-2-1-3-5-8/h5-32H2,1-4H3;1-7H,(H,9,10,11)/q+1;/p-1
InChIKeyPJECCFDGXCWDFP-UHFFFAOYSA-M
XLogP12.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.11
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

bis(dimethyl-octadecyl-phenylazanium);sulfate
CID 67908951
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
methyl-dioctadecyl-(3-phenylprop-2-enyl)azanium
CID 70003563
octyl-diphenyl-(2-phenylethenyl)azanium
CID 87513778
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
methyl(triphenyl)boranuide;tetraoctylazanium
CID 22102131
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
CID 161089433
CID 161089433
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
CID 173352414

Frequently Asked Questions

What is the IUPAC name of 2-phenylethenesulfonate;tetraoctylazanium?
The IUPAC name of 2-phenylethenesulfonate;tetraoctylazanium (CID 118874939) is 2-phenylethenesulfonate;tetraoctylazanium.
What is the SMILES notation for 2-phenylethenesulfonate;tetraoctylazanium?
The canonical SMILES for 2-phenylethenesulfonate;tetraoctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C=Cc1ccccc1.
What is the InChIKey of 2-phenylethenesulfonate;tetraoctylazanium?
The InChIKey is PJECCFDGXCWDFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68N.C8H8O3S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;9-12(10,11)7-6-8-4-2-1-3-5-8/h5-32H2,1-4H3;1-7H,(H,9,10,11)/q+1;/p-1.
What are the key properties of 2-phenylethenesulfonate;tetraoctylazanium?
2-phenylethenesulfonate;tetraoctylazanium has a molecular weight of 650.11 g/mol, XLogP of 12.45, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethenesulfonate;tetraoctylazanium is sourced from PubChem (CID 118874939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).