6-(dimethylamino)-9-{2-[(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}propyl)(methyl)carbamoyl]phenyl}-N,N-dimethyl-3H-thioxanthen-3-iminium perchlorate

• ChemBase ID: 154762
• Molecular Formular: C35H38ClN5O8S
• Molecular Mass: 724.22292
• Monoisotopic Mass: 723.21296188
• SMILES: CN(C)c1ccc2c(c1)sc1cc(=[N+](C)C)ccc1c2c1ccccc1C(=O)N(C)CCCC(=O)NCCN1C(=O)C=CC1=O.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=C(NCCN1C(=O)C=CC1=O)CCCN(C(=O)c1ccccc1c1c2ccc(=[N+](C)C)cc2sc2c1ccc(c2)N(C)C)C
• InChI: InChI=1S/C35H37N5O4S.ClHO4/c1-37(2)23-12-14-27-29(21-23)45-30-22-24(38(3)4)13-15-28(30)34(27)25-9-6-7-10-26(25)35(44)39(5)19-8-11-31(41)36-18-20-40-32(42)16-17-33(40)43;2-1(3,4)5/h6-7,9-10,12-17,21-22H,8,11,18-20H2,1-5H3;(H,2,3,4,5)
• InChIKey: WHKJMPAVTRGBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-9-{2-[(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}propyl)(methyl)carbamoyl]phenyl}-N,N-dimethyl-3H-thioxanthen-3-iminium perchlorate
• IUPAC Traditional name: 6-(dimethylamino)-9-{2-[(3-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}propyl)(methyl)carbamoyl]phenyl}-N,N-dimethylthioxanthen-3-iminium perchlorate
• Synonyms: Atto Thio12 maleimide

Database IDs

• PubChem SID: 162248900
• PubChem CID: 71311963

CALCULATED PROPERTIES

• Acid pKa: 15.260707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9071861
• LogD (pH = 7.4): -0.9039608
• Log P: -0.9039204
• Molar Refractivity: 205.5216 cm^3
• Polarizability: 67.875885 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 579 nm; λem 609 nm

Safety Information

• Storage Temperature: -20°C