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

C15H22NO3S+ — CID 91303876

IUPAC3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc(C)cc2C1(C)C
InChIInChI=1S/C15H21NO3S/c1-11-6-7-14-13(10-11)15(3,4)12(2)16(14)8-5-9-20(17,18)19/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKeyURLBFWCQHFUPSQ-UHFFFAOYSA-O
MW296.41 g/mol
LogP2.67
Rot. Bonds4

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

3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 91303876) has the molecular formula C15H22NO3S+ and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID91303876
Molecular FormulaC15H22NO3S+
Molecular Weight296.41 g/mol
Exact Mass296.13
IUPAC Name3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCC1=[N+](CCCS(=O)(=O)O)c2ccc(C)cc2C1(C)C
InChIInChI=1S/C15H21NO3S/c1-11-6-7-14-13(10-11)15(3,4)12(2)16(14)8-5-9-20(17,18)19/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKeyURLBFWCQHFUPSQ-UHFFFAOYSA-O
XLogP2.67
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.67
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

sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 59866371
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
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
CID 171764971
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
CID 59866370
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid (CID 91303876) is 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid is CC1=[N+](CCCS(=O)(=O)O)c2ccc(C)cc2C1(C)C.
What is the InChIKey of 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is URLBFWCQHFUPSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO3S/c1-11-6-7-14-13(10-11)15(3,4)12(2)16(14)8-5-9-20(17,18)19/h6-7,10H,5,8-9H2,1-4H3/p+1.
What are the key properties of 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid?
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 296.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 91303876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).