9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-2,7-dimethyl-3H-xanthen-3-iminium perchlorate

• ChemBase ID: 107859
• Molecular Formular: C30H35ClN2O7
• Molecular Mass: 571.0611
• Monoisotopic Mass: 570.21327915
• SMILES: [O-][Cl](=O)(=O)=O.CCN(CC)c1c(C)cc2c(oc3cc(=[N+](CC)CC)c(C)cc3c2c2ccccc2C(=O)O)c1
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCN(c1cc2oc3cc(=[N+](CC)CC)c(cc3c(c2cc1C)c1ccccc1C(=O)O)C)CC
• InChI: InChI=1S/C30H34N2O3.ClHO4/c1-7-31(8-2)25-17-27-23(15-19(25)5)29(21-13-11-12-14-22(21)30(33)34)24-16-20(6)26(18-28(24)35-27)32(9-3)10-4;2-1(3,4)5/h11-18H,7-10H2,1-6H3;(H,2,3,4,5)
• InChIKey: WLXLQXVNKTVEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-2,7-dimethyl-3H-xanthen-3-iminium perchlorate
• IUPAC Traditional name: 9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-2,7-dimethylxanthen-3-iminium perchlorate ion
• Synonyms: RHODAMINE 3B PERCHLORATE

Database IDs

• CAS Number: 62669-66-3
• EC Number: 263-686-2
• PubChem SID: 162093785
• PubChem CID: 65215

CALCULATED PROPERTIES

• Acid pKa: 3.5233395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.212417
• LogD (pH = 7.4): 3.2507064
• Log P: 2.5822675
• Molar Refractivity: 167.3184 cm^3
• Polarizability: 54.199673 Å^3
• Polar Surface Area: 52.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205245

MP Biomedicals Rare Chemical collection