9-(2-carboxy-6-isothiocyanatophenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride

• ChemBase ID: 102173
• Molecular Formular: C29H30ClN3O3S
• Molecular Mass: 536.0848
• Monoisotopic Mass: 535.16964052
• SMILES: [Cl-].CCN(CC)c1cc2c(cc1)c(c1ccc(=[N+](CC)CC)cc1o2)c1c(cccc1N=C=S)C(=O)O
• Canonical SMILES: S=C=Nc1cccc(c1c1c2ccc(=[N+](CC)CC)cc2oc2c1ccc(c2)N(CC)CC)C(=O)O.[Cl-]
• InChI: InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)19-12-14-21-25(16-19)35-26-17-20(32(7-3)8-4)13-15-22(26)27(21)28-23(29(33)34)10-9-11-24(28)30-18-36;/h9-17H,5-8H2,1-4H3;1H
• InChIKey: ASPXTKVHMNAXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-carboxy-6-isothiocyanatophenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride
• IUPAC Traditional name: 9-(2-carboxy-6-isothiocyanatophenyl)-6-(diethylamino)-N,N-diethylxanthen-3-iminium chloride
• Synonyms: RHODAMINE-B-ISOTHIOCYANATE

Database IDs

• CAS Number: 36877-69-7
• EC Number: 253-248-9
• PubChem SID: 162090081
• PubChem CID: 44134928

CALCULATED PROPERTIES

• Acid pKa: 3.3203244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3395162
• LogD (pH = 7.4): 3.36375
• Log P: 2.8692698
• Molar Refractivity: 174.983 cm^3
• Polarizability: 56.284218 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light

DETAILS

MP Biomedicals - 02100460

Adsorption at 2100 cm^-1
Biologically reproducable results on conjugation