[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate

C24H33NO7S — CID 54137159

IUPAC[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate
SMILESO=S(=O)(OCCCCCCO)Oc1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C24H33NO7S/c26-17-3-1-2-4-20-31-33(29,30)32-24-13-9-22(10-14-24)6-5-21-7-11-23(12-8-21)25(15-18-27)16-19-28/h5-14,26-28H,1-4,15-20H2
InChIKeyNYNNNSSQYCDXEO-UHFFFAOYSA-N
MW479.60 g/mol
LogP2.84
Rot. Bonds16

About [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate

[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate (PubChem CID 54137159) has the molecular formula C24H33NO7S and a molecular weight of 479.60 g/mol. Its IUPAC name is [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate.

Molecular Properties

Compound Name[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate
PubChem CID54137159
Molecular FormulaC24H33NO7S
Molecular Weight479.60 g/mol
Exact Mass479.20
IUPAC Name[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate
SMILESO=S(=O)(OCCCCCCO)Oc1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C24H33NO7S/c26-17-3-1-2-4-20-31-33(29,30)32-24-13-9-22(10-14-24)6-5-21-7-11-23(12-8-21)25(15-18-27)16-19-28/h5-14,26-28H,1-4,15-20H2
InChIKeyNYNNNSSQYCDXEO-UHFFFAOYSA-N
XLogP2.84
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] ethyl sulfate
CID 22450722
[4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate
CID 22450778
6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54060983
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
2-[4-ethenyl-N-(2-hydroxyethyl)anilino]ethanol
CID 69382190
6-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]hexan-1-ol
CID 166905123
2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 142746744
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
CID 139661077
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate?
The IUPAC name of [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate (CID 54137159) is [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate.
What is the SMILES notation for [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate?
The canonical SMILES for [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate is O=S(=O)(OCCCCCCO)Oc1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate?
The InChIKey is NYNNNSSQYCDXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO7S/c26-17-3-1-2-4-20-31-33(29,30)32-24-13-9-22(10-14-24)6-5-21-7-11-23(12-8-21)25(15-18-27)16-19-28/h5-14,26-28H,1-4,15-20H2.
What are the key properties of [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate?
[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate has a molecular weight of 479.60 g/mol, XLogP of 2.84, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl] 6-hydroxyhexyl sulfate is sourced from PubChem (CID 54137159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).