4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate

C14H19NO3S — CID 172810000

IUPAC4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate
SMILESCC1(C)C=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIInChI=1S/C14H19NO3S/c1-14(2)11-15(9-5-6-10-19(16,17)18)13-8-4-3-7-12(13)14/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeySARZKZJOUYTAFJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.02
Rot. Bonds5

About 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate

4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate (PubChem CID 172810000) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate
PubChem CID172810000
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate
SMILESCC1(C)C=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
InChIInChI=1S/C14H19NO3S/c1-14(2)11-15(9-5-6-10-19(16,17)18)13-8-4-3-7-12(13)14/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeySARZKZJOUYTAFJ-UHFFFAOYSA-N
XLogP2.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate (CID 172810000) is 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate is CC1(C)C=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.
What is the InChIKey of 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate?
The InChIKey is SARZKZJOUYTAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2)11-15(9-5-6-10-19(16,17)18)13-8-4-3-7-12(13)14/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate?
4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate has a molecular weight of 281.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 172810000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).