3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid

C17H26NO3S+ — CID 59866371

IUPAC3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCCC1(CC)C(C)=[N+](CCCS(=O)(=O)O)c2ccc(C)cc21
InChIInChI=1S/C17H25NO3S/c1-5-17(6-2)14(4)18(10-7-11-22(19,20)21)16-9-8-13(3)12-15(16)17/h8-9,12H,5-7,10-11H2,1-4H3/p+1
InChIKeyFEMVADIJNYRVDP-UHFFFAOYSA-O
MW324.47 g/mol
LogP3.45
Rot. Bonds6

About 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid

3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 59866371) has the molecular formula C17H26NO3S+ and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID59866371
Molecular FormulaC17H26NO3S+
Molecular Weight324.47 g/mol
Exact Mass324.16
IUPAC Name3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCCC1(CC)C(C)=[N+](CCCS(=O)(=O)O)c2ccc(C)cc21
InChIInChI=1S/C17H25NO3S/c1-5-17(6-2)14(4)18(10-7-11-22(19,20)21)16-9-8-13(3)12-15(16)17/h8-9,12H,5-7,10-11H2,1-4H3/p+1
InChIKeyFEMVADIJNYRVDP-UHFFFAOYSA-O
XLogP3.45
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.45
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

3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
CID 59866370
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
CID 89271891
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
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
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
3-(3-carboxypropyl)-2,3-dimethyl-5-sulfonato-1-(3-sulfopropyl)-3H-indolium sodium salt
CID 87497882

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid (CID 59866371) is 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid is CCC1(CC)C(C)=[N+](CCCS(=O)(=O)O)c2ccc(C)cc21.
What is the InChIKey of 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is FEMVADIJNYRVDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO3S/c1-5-17(6-2)14(4)18(10-7-11-22(19,20)21)16-9-8-13(3)12-15(16)17/h8-9,12H,5-7,10-11H2,1-4H3/p+1.
What are the key properties of 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid?
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 324.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 59866371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).