[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate

C20H25NO6S — CID 22450722

IUPAC[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
SMILESCCOS(=O)(=O)Oc1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C20H25NO6S/c1-2-26-28(24,25)27-20-11-7-18(8-12-20)4-3-17-5-9-19(10-6-17)21(13-15-22)14-16-23/h3-12,22-23H,2,13-16H2,1H3/b4-3+
InChIKeyCZBAKHPCNLOUEY-ONEGZZNKSA-N
MW407.49 g/mol
LogP2.31
Rot. Bonds11

About [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate

[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate (PubChem CID 22450722) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate.

Molecular Properties

Compound Name[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
PubChem CID22450722
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
SMILESCCOS(=O)(=O)Oc1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C20H25NO6S/c1-2-26-28(24,25)27-20-11-7-18(8-12-20)4-3-17-5-9-19(10-6-17)21(13-15-22)14-16-23/h3-12,22-23H,2,13-16H2,1H3/b4-3+
InChIKeyCZBAKHPCNLOUEY-ONEGZZNKSA-N
XLogP2.31
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate
CID 54137159
[4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate
CID 22450778
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
2-[4-ethenyl-N-(2-hydroxyethyl)anilino]ethanol
CID 69382190
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54060983
2-[N-ethyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethanol
CID 177467082
tert-butyl (2E,4E)-5-[4-[bis(2-hydroxyethyl)amino]phenyl]-4-methylpenta-2,4-dienoate
CID 88863013
2-(4-ethylsulfonyl-N-propylanilino)ethanol
CID 61425669
carbamic acid;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol
CID 71435780
N,N-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate
CID 88596526

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate?
The IUPAC name of [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate (CID 22450722) is [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate.
What is the SMILES notation for [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate?
The canonical SMILES for [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate is CCOS(=O)(=O)Oc1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate?
The InChIKey is CZBAKHPCNLOUEY-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-2-26-28(24,25)27-20-11-7-18(8-12-20)4-3-17-5-9-19(10-6-17)21(13-15-22)14-16-23/h3-12,22-23H,2,13-16H2,1H3/b4-3+.
What are the key properties of [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate?
[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate has a molecular weight of 407.49 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate is sourced from PubChem (CID 22450722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).