potassium 2,3,3-trimethyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 179264
• Molecular Formular: C14H18KNO6S2
• Molecular Mass: 399.52412
• Monoisotopic Mass: 399.02126098
• SMILES: c1(ccc2c(c1)C(C(=[N+]2CCCS(=O)(=O)[O-])C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: CC1=[N+](CCCS(=O)(=O)[O-])c2c(C1(C)C)cc(cc2)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C14H19NO6S2.K/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18;/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21);/q;+1/p-1
• InChIKey: HOVHFJPFXPGFEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,3,3-trimethyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 2,3,3-trimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• Synonyms: 2,3,3-Trimethyl-5-sulfo-1-(3-sulfopropyl)-3H-indolium Potassium Salt; 2,3,3-Trimethyl-1-(3-sulfonatopropyl)-indolinium-5-sulfonic Acid, Potassium Salt

Database IDs

• CAS Number: 427882-78-8
• PubChem SID: 164235174
• PubChem CID: 13008067

CALCULATED PROPERTIES

• Acid pKa: -2.1592586
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3227293
• LogD (pH = 7.4): -2.3227525
• Log P: -1.9699552
• Molar Refractivity: 94.708 cm^3
• Polarizability: 34.426277 Å^3
• Polar Surface Area: 117.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Water
• Apperance: Dark Pink Solid