[4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate

C21H27NO5S — CID 22450778

IUPAC[4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate
SMILESCCN(C)c1ccc(/C=C/c2ccc(OS(=O)(=O)OCCCCO)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-3-22(2)20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)27-28(24,25)26-17-5-4-16-23/h6-15,23H,3-5,16-17H2,1-2H3/b7-6+
InChIKeyKJFXILHZUPXBTQ-VOTSOKGWSA-N
MW405.52 g/mol
LogP3.73
Rot. Bonds11

About [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate

[4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate (PubChem CID 22450778) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate.

Molecular Properties

Compound Name[4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate
PubChem CID22450778
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate
SMILESCCN(C)c1ccc(/C=C/c2ccc(OS(=O)(=O)OCCCCO)cc2)cc1
InChIInChI=1S/C21H27NO5S/c1-3-22(2)20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)27-28(24,25)26-17-5-4-16-23/h6-15,23H,3-5,16-17H2,1-2H3/b7-6+
InChIKeyKJFXILHZUPXBTQ-VOTSOKGWSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate?
The IUPAC name of [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate (CID 22450778) is [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate.
What is the SMILES notation for [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate?
The canonical SMILES for [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate is CCN(C)c1ccc(/C=C/c2ccc(OS(=O)(=O)OCCCCO)cc2)cc1.
What is the InChIKey of [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate?
The InChIKey is KJFXILHZUPXBTQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-3-22(2)20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)27-28(24,25)26-17-5-4-16-23/h6-15,23H,3-5,16-17H2,1-2H3/b7-6+.
What are the key properties of [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate?
[4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate has a molecular weight of 405.52 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]phenyl] 4-hydroxybutyl sulfate is sourced from PubChem (CID 22450778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).