9-(2-carboxyethyl)-6-(dimethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride

• ChemBase ID: 112029
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: [Cl-].CC[N+](=c1ccc2c(CCC(=O)O)c3c(oc2c1)cc(cc3)N(C)C)CC
• Canonical SMILES: CC[N+](=c1ccc2c(c1)oc1c(c2CCC(=O)O)ccc(c1)N(C)C)CC.[Cl-]
• InChI: InChI=1S/C22H26N2O3.ClH/c1-5-24(6-2)16-8-10-19-17(11-12-22(25)26)18-9-7-15(23(3)4)13-20(18)27-21(19)14-16;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
• InChIKey: WDVMDLIQKXADBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-carboxyethyl)-6-(dimethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride
• IUPAC Traditional name: 9-(2-carboxyethyl)-6-(dimethylamino)-N,N-diethylxanthen-3-iminium chloride
• Synonyms: RHODAMINE S

Database IDs

• CAS Number: 67226-84-0
• PubChem SID: 162096764
• PubChem CID: 49603

CALCULATED PROPERTIES

• Acid pKa: 3.2084205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38286945
• LogD (pH = 7.4): 0.40583304
• Log P: -0.036147382
• Molar Refractivity: 122.7634 cm^3
• Polarizability: 41.019547 Å^3
• Polar Surface Area: 52.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222256

MP Biomedicals Rare Chemical collection