3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C22H26NO5S+ — CID 122547021

IUPAC3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCOc1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2CCCS(=O)(=O)O
InChIInChI=1S/C22H25NO5S/c1-22(2)18-15-17(28-3)10-11-19(18)23(13-6-14-29(25,26)27)21(22)12-9-16-7-4-5-8-20(16)24/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,25,26,27)/p+1
InChIKeyFYICFPNFFFTUEJ-UHFFFAOYSA-O
MW416.52 g/mol
LogP3.77
Rot. Bonds7

About 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 122547021) has the molecular formula C22H26NO5S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID122547021
Molecular FormulaC22H26NO5S+
Molecular Weight416.52 g/mol
Exact Mass416.15
IUPAC Name3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCOc1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2CCCS(=O)(=O)O
InChIInChI=1S/C22H25NO5S/c1-22(2)18-15-17(28-3)10-11-19(18)23(13-6-14-29(25,26)27)21(22)12-9-16-7-4-5-8-20(16)24/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,25,26,27)/p+1
InChIKeyFYICFPNFFFTUEJ-UHFFFAOYSA-O
XLogP3.77
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 122547021) is 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is COc1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2CCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is FYICFPNFFFTUEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25NO5S/c1-22(2)18-15-17(28-3)10-11-19(18)23(13-6-14-29(25,26)27)21(22)12-9-16-7-4-5-8-20(16)24/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,25,26,27)/p+1.
What are the key properties of 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 416.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 122547021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).