4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid

C21H30N2O4S — CID 90937590

IUPAC4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid
SMILESCCN(CCO)c1ccc(C=CC2=CCN(CCCCS(=O)(=O)O)C=C2)cc1
InChIInChI=1S/C21H30N2O4S/c1-2-23(16-17-24)21-9-7-19(8-10-21)5-6-20-11-14-22(15-12-20)13-3-4-18-28(25,26)27/h5-12,14,24H,2-4,13,15-18H2,1H3,(H,25,26,27)
InChIKeyKMIXKWKBPWHWMB-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.94
Rot. Bonds11

About 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid

4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid (PubChem CID 90937590) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid
PubChem CID90937590
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid
SMILESCCN(CCO)c1ccc(C=CC2=CCN(CCCCS(=O)(=O)O)C=C2)cc1
InChIInChI=1S/C21H30N2O4S/c1-2-23(16-17-24)21-9-7-19(8-10-21)5-6-20-11-14-22(15-12-20)13-3-4-18-28(25,26)27/h5-12,14,24H,2-4,13,15-18H2,1H3,(H,25,26,27)
InChIKeyKMIXKWKBPWHWMB-UHFFFAOYSA-N
XLogP2.94
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid (CID 90937590) is 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid is CCN(CCO)c1ccc(C=CC2=CCN(CCCCS(=O)(=O)O)C=C2)cc1.
What is the InChIKey of 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid?
The InChIKey is KMIXKWKBPWHWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-2-23(16-17-24)21-9-7-19(8-10-21)5-6-20-11-14-22(15-12-20)13-3-4-18-28(25,26)27/h5-12,14,24H,2-4,13,15-18H2,1H3,(H,25,26,27).
What are the key properties of 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid?
4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid has a molecular weight of 406.55 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 90937590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).