9-{2-[(3-carboxypropyl)(methyl)carbamoyl]phenyl}-6-(dimethylamino)-N,N-dimethyl-3H-thioxanthen-3-iminium perchlorate

• ChemBase ID: 154763
• Molecular Formular: C29H32ClN3O7S
• Molecular Mass: 602.09828
• Monoisotopic Mass: 601.16494906
• SMILES: CN(C)c1ccc2c(c1)sc1cc(=[N+](C)C)ccc1c2c1ccccc1C(=O)N(C)CCCC(=O)O.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.OC(=O)CCCN(C(=O)c1ccccc1c1c2ccc(=[N+](C)C)cc2sc2c1ccc(c2)N(C)C)C
• InChI: InChI=1S/C29H31N3O3S.ClHO4/c1-30(2)19-12-14-23-25(17-19)36-26-18-20(31(3)4)13-15-24(26)28(23)21-9-6-7-10-22(21)29(35)32(5)16-8-11-27(33)34;2-1(3,4)5/h6-7,9-10,12-15,17-18H,8,11,16H2,1-5H3;(H,2,3,4,5)
• InChIKey: CNHBWUJLSIHMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[(3-carboxypropyl)(methyl)carbamoyl]phenyl}-6-(dimethylamino)-N,N-dimethyl-3H-thioxanthen-3-iminium perchlorate
• IUPAC Traditional name: 9-{2-[(3-carboxypropyl)(methyl)carbamoyl]phenyl}-6-(dimethylamino)-N,N-dimethylthioxanthen-3-iminium perchlorate
• Synonyms: Atto Thio12

Database IDs

• PubChem SID: 162248901
• PubChem CID: 71311965

CALCULATED PROPERTIES

• Acid pKa: 4.1485987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0172443
• LogD (pH = 7.4): 1.0334203
• Log P: 0.68225706
• Molar Refractivity: 172.5236 cm^3
• Polarizability: 55.816338 Å^3
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 579 nm; λem 609 nm

Safety Information

• Storage Temperature: -20°C