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

• ChemBase ID: 163710
• Molecular Formular: C17H22KNO5S
• Molecular Mass: 391.52358
• Monoisotopic Mass: 391.08557549
• SMILES: c1(ccc2c(c1)C(C(=[N+]2CCCCCC(=O)[O-])C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)CCCCC[N+]1=C(C)C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C.[K+]
• InChI: InChI=1S/C17H23NO5S.K/c1-12-17(2,3)14-11-13(24(21,22)23)8-9-15(14)18(12)10-6-4-5-7-16(19)20;/h8-9,11H,4-7,10H2,1-3H3,(H-,19,20,21,22,23);/q;+1/p-1
• InChIKey: DGVWHWGURVQFHH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(5-carboxylatopentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 1-(5-carboxylatopentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate
• Synonyms: 1-(5-Carboxypentyl)-2,3,3-trimethyl-5-sulfo-3H-indolium Potassium Salt; 1-Carboxypentyl-2,3,3-trimethylindolenium-5-sulfate, Potassium Salt (technical grade)

Database IDs

• CAS Number: 246516-15-4
• PubChem SID: 162257845
• PubChem CID: 51346557

CALCULATED PROPERTIES

• Acid pKa: -1.9422618
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21201779
• LogD (pH = 7.4): -1.4203058
• Log P: -0.15741102
• Molar Refractivity: 111.8561 cm^3
• Polarizability: 35.760418 Å^3
• Polar Surface Area: 100.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Purple Solid
• Melting Point: 223-225°C (dec.)