3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate

C14H19NO3S — CID 11426025

IUPAC3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2ccccc2C1(C)C
InChIInChI=1S/C14H19NO3S/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-19(16,17)18/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeySWJIXAVSSKFOEY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.02
Rot. Bonds4

About 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate

3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate (PubChem CID 11426025) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate
PubChem CID11426025
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate
SMILESCC1=[N+](CCCS(=O)(=O)[O-])c2ccccc2C1(C)C
InChIInChI=1S/C14H19NO3S/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-19(16,17)18/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeySWJIXAVSSKFOEY-UHFFFAOYSA-N
XLogP2.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': '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 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate (CID 11426025) is 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate is CC1=[N+](CCCS(=O)(=O)[O-])c2ccccc2C1(C)C.
What is the InChIKey of 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is SWJIXAVSSKFOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-14(2,3)12-7-4-5-8-13(12)15(11)9-6-10-19(16,17)18/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate?
3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 281.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylindol-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 11426025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).