4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid

C23H30NO5S+ — CID 126738350

IUPAC4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid
SMILESCC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C23H29NO5S/c1-18-23(2,14-5-6-17-30(26,27)28)21-8-3-4-9-22(21)24(18)15-7-16-29-20-12-10-19(25)11-13-20/h3-4,8-13H,5-7,14-17H2,1-2H3,(H-,25,26,27,28)/p+1
InChIKeyYQIMFOUXFPHPLE-UHFFFAOYSA-O
MW432.56 g/mol
LogP4.30
Rot. Bonds10

About 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid

4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid (PubChem CID 126738350) has the molecular formula C23H30NO5S+ and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid
PubChem CID126738350
Molecular FormulaC23H30NO5S+
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid
SMILESCC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)CCCCS(=O)(=O)O
InChIInChI=1S/C23H29NO5S/c1-18-23(2,14-5-6-17-30(26,27)28)21-8-3-4-9-22(21)24(18)15-7-16-29-20-12-10-19(25)11-13-20/h3-4,8-13H,5-7,14-17H2,1-2H3,(H-,25,26,27,28)/p+1
InChIKeyYQIMFOUXFPHPLE-UHFFFAOYSA-O
XLogP4.30
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid (CID 126738350) is 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid is CC1=[N+](CCCOc2ccc(O)cc2)c2ccccc2C1(C)CCCCS(=O)(=O)O.
What is the InChIKey of 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is YQIMFOUXFPHPLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29NO5S/c1-18-23(2,14-5-6-17-30(26,27)28)21-8-3-4-9-22(21)24(18)15-7-16-29-20-12-10-19(25)11-13-20/h3-4,8-13H,5-7,14-17H2,1-2H3,(H-,25,26,27,28)/p+1.
What are the key properties of 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid?
4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 432.56 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-hydroxyphenoxy)propyl]-2,3-dimethylindol-1-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 126738350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).