3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid

C17H26NO3S+ — CID 89409626

IUPAC3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCCCCC1(C)C(C)=[N+](CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C17H25NO3S/c1-4-5-11-17(3)14(2)18(12-8-13-22(19,20)21)16-10-7-6-9-15(16)17/h6-7,9-10H,4-5,8,11-13H2,1-3H3/p+1
InChIKeyUOCVPHBKDOTKDS-UHFFFAOYSA-O
MW324.47 g/mol
LogP3.53
Rot. Bonds7

About 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid

3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 89409626) has the molecular formula C17H26NO3S+ and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID89409626
Molecular FormulaC17H26NO3S+
Molecular Weight324.47 g/mol
Exact Mass324.16
IUPAC Name3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCCCCC1(C)C(C)=[N+](CCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C17H25NO3S/c1-4-5-11-17(3)14(2)18(12-8-13-22(19,20)21)16-10-7-6-9-15(16)17/h6-7,9-10H,4-5,8,11-13H2,1-3H3/p+1
InChIKeyUOCVPHBKDOTKDS-UHFFFAOYSA-O
XLogP3.53
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
1-hexyl-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 90321855
3-(6-hydroxyhexyl)-2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87761646
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882
CID 87293189
CID 87293189
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
1-(2-methoxyethyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172863311
3-[1-(2-methoxyethyl)-5-methoxysulfonyl-2,3-dimethylindol-1-ium-3-yl]propane-1-sulfonic acid
CID 123390640
sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 173050473

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid (CID 89409626) is 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid is CCCCC1(C)C(C)=[N+](CCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is UOCVPHBKDOTKDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO3S/c1-4-5-11-17(3)14(2)18(12-8-13-22(19,20)21)16-10-7-6-9-15(16)17/h6-7,9-10H,4-5,8,11-13H2,1-3H3/p+1.
What are the key properties of 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid?
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 324.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 89409626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).