3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid

C15H22NO3S+ — CID 152768984

IUPAC3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid
SMILESCC1=[N+](C)c2cccc(CCCS(=O)(=O)O)c2C1(C)C
InChIInChI=1S/C15H21NO3S/c1-11-15(2,3)14-12(8-6-10-20(17,18)19)7-5-9-13(14)16(11)4/h5,7,9H,6,8,10H2,1-4H3/p+1
InChIKeyUFZNERVJXPWIQS-UHFFFAOYSA-O
MW296.41 g/mol
LogP2.53
Rot. Bonds4

About 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid

3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid (PubChem CID 152768984) has the molecular formula C15H22NO3S+ and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid
PubChem CID152768984
Molecular FormulaC15H22NO3S+
Molecular Weight296.41 g/mol
Exact Mass296.13
IUPAC Name3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid
SMILESCC1=[N+](C)c2cccc(CCCS(=O)(=O)O)c2C1(C)C
InChIInChI=1S/C15H21NO3S/c1-11-15(2,3)14-12(8-6-10-20(17,18)19)7-5-9-13(14)16(11)4/h5,7,9H,6,8,10H2,1-4H3/p+1
InChIKeyUFZNERVJXPWIQS-UHFFFAOYSA-O
XLogP2.53
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 ≤ 52.53
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

2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
CID 171764971
3-(2-sulfamoylphenyl)propane-1-sulfonic acid
CID 173385405
3-[3,6-diamino-2-(3-sulfopropyl)phenyl]propane-1-sulfonic acid
CID 18324633
3-(6-hydroxynaphthalen-1-yl)propane-1-sulfonic acid
CID 175218357
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661
sulfur trioxide;1,1,2,3-tetramethylbenzo[e]indol-3-ium;1,1,2-trimethylbenzo[e]indole
CID 157452495
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid (CID 152768984) is 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid is CC1=[N+](C)c2cccc(CCCS(=O)(=O)O)c2C1(C)C.
What is the InChIKey of 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid?
The InChIKey is UFZNERVJXPWIQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO3S/c1-11-15(2,3)14-12(8-6-10-20(17,18)19)7-5-9-13(14)16(11)4/h5,7,9H,6,8,10H2,1-4H3/p+1.
What are the key properties of 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid?
3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid has a molecular weight of 296.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,3-tetramethylindol-1-ium-4-yl)propane-1-sulfonic acid is sourced from PubChem (CID 152768984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).