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编号: 155600
• 分子式: C51H50N6O8S2
• 平均质量: 939.1081
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: RIM-1

登记号

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

理论计算性质

• Acid pKa: -2.180974
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 5.1595454
• LogD (pH = 7.4): 5.1784635
• Log P: 2.343907
• 摩尔折射率: 284.3377 cm^3
• 极化性: 102.69834 Å^3
• 极化表面积: 174.88 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

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

详细说明

Sigma Aldrich - R8151

Biochem/physiol Actions
Fluorescent indicator for protein kinase C.