2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-[(3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl)sulfamoyl]benzene-1-sulfonate

• ChemBase ID: 155600
• Molecular Formular: C51H50N6O8S2
• Molecular Mass: 939.1081
• Monoisotopic Mass: 938.31315459
• SMILES: CCN(CC)c1ccc2c(c1)oc1cc(=[N+](CC)CC)ccc1c2c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
• Canonical SMILES: CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)NCCCn2cc(c3c2cccc3)C2=C(C(=O)NC2=O)c2cn(c3c2cccc3)C)ccc(=[N+](CC)CC)c1)CC
• InChI: InChI=1S/C51H50N6O8S2/c1-6-55(7-2)32-19-22-37-44(27-32)65-45-28-33(56(8-3)9-4)20-23-38(45)47(37)39-24-21-34(29-46(39)67(62,63)64)66(60,61)52-25-14-26-57-31-41(36-16-11-13-18-43(36)57)49-48(50(58)53-51(49)59)40-30-54(5)42-17-12-10-15-35(40)42/h10-13,15-24,27-31,52H,6-9,14,25-26H2,1-5H3,(H-,53,58,59,62,63,64)
• InChIKey: DOSMHBDKKKMIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-[(3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl)sulfamoyl]benzene-1-sulfonate
• IUPAC Traditional name: 2-[3-(diethylamino)-6-(diethyliminio)xanthen-9-yl]-5-[(3-{3-[4-(1-methylindol-3-yl)-2,5-dioxo-1H-pyrrol-3-yl]indol-1-yl}propyl)sulfamoyl]benzenesulfonate
• Synonyms: RIM-1

Database IDs

• MDL Number: MFCD00236454
• PubChem SID: 162249738
• PubChem CID: 3081320

CALCULATED PROPERTIES

• Acid pKa: -2.180974
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 5.1595454
• LogD (pH = 7.4): 5.1784635
• Log P: 2.343907
• Molar Refractivity: 284.3377 cm^3
• Polarizability: 102.69834 Å^3
• Polar Surface Area: 174.88 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C51H50N6O8S2

DETAILS

Sigma Aldrich - R8151

Biochem/physiol Actions
Fluorescent indicator for protein kinase C.