azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol

C32H33NO6S — CID 22486755

IUPACazanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol
SMILESCCOOS(=O)(=O)[O-].Oc1ccc(/C=C/c2ccccc2)c(/C=C/c2ccccc2)c1/C=C/c1ccccc1.[NH4+]
InChIInChI=1S/C30H24O.C2H6O5S.H3N/c31-30-23-20-27(19-16-24-10-4-1-5-11-24)28(21-17-25-12-6-2-7-13-25)29(30)22-18-26-14-8-3-9-15-26;1-2-6-7-8(3,4)5;/h1-23,31H;2H2,1H3,(H,3,4,5);1H3/b19-16+,21-17+,22-18+;;
InChIKeyFVGFDKNVYZONKG-GVLAUMKYSA-N
MW559.68 g/mol
LogP7.69
Rot. Bonds9

About azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol

azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol (PubChem CID 22486755) has the molecular formula C32H33NO6S and a molecular weight of 559.68 g/mol. Its IUPAC name is azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol.

Molecular Properties

Compound Nameazanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol
PubChem CID22486755
Molecular FormulaC32H33NO6S
Molecular Weight559.68 g/mol
Exact Mass559.20
IUPAC Nameazanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol
SMILESCCOOS(=O)(=O)[O-].Oc1ccc(/C=C/c2ccccc2)c(/C=C/c2ccccc2)c1/C=C/c1ccccc1.[NH4+]
InChIInChI=1S/C30H24O.C2H6O5S.H3N/c31-30-23-20-27(19-16-24-10-4-1-5-11-24)28(21-17-25-12-6-2-7-13-25)29(30)22-18-26-14-8-3-9-15-26;1-2-6-7-8(3,4)5;/h1-23,31H;2H2,1H3,(H,3,4,5);1H3/b19-16+,21-17+,22-18+;;
InChIKeyFVGFDKNVYZONKG-GVLAUMKYSA-N
XLogP7.69
TPSA132.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.68
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

CID 172791684
CID 172791684
but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol
CID 159401430
1-[2,3,4-tris(2-phenylethenyl)phenoxy]propan-1-ol
CID 137440291
6-methyl-2,3-bis(2-phenylethenyl)phenol
CID 54059537
2-ethyl-5-[(E)-2-phenylethenyl]benzene-1,3-diol
CID 6439521
4-methyl-2-(2-phenylethenyl)benzene-1,3-diol
CID 135318520
CID 67900431
CID 67900431
[2,3,4-tris[(E)-2-phenylethenyl]phenyl] phosphate
CID 18522799
2-(2-phenylethenyl)phenol;phosphoric acid
CID 67814298
2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid
CID 154252253
stilbene;sulfuric acid
CID 67612140
2-methyl-5-(2-phenylethenyl)benzene-1,3-diol
CID 68629496

Frequently Asked Questions

What is the IUPAC name of azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol?
The IUPAC name of azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol (CID 22486755) is azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol.
What is the SMILES notation for azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol?
The canonical SMILES for azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol is CCOOS(=O)(=O)[O-].Oc1ccc(/C=C/c2ccccc2)c(/C=C/c2ccccc2)c1/C=C/c1ccccc1.[NH4+].
What is the InChIKey of azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol?
The InChIKey is FVGFDKNVYZONKG-GVLAUMKYSA-N. The full InChI is InChI=1S/C30H24O.C2H6O5S.H3N/c31-30-23-20-27(19-16-24-10-4-1-5-11-24)28(21-17-25-12-6-2-7-13-25)29(30)22-18-26-14-8-3-9-15-26;1-2-6-7-8(3,4)5;/h1-23,31H;2H2,1H3,(H,3,4,5);1H3/b19-16+,21-17+,22-18+;;.
What are the key properties of azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol?
azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol has a molecular weight of 559.68 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;ethoxy sulfate;2,3,4-tris[(E)-2-phenylethenyl]phenol is sourced from PubChem (CID 22486755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).