7-amino-2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1λ4-chromen-1-ylium

• ChemBase编号: 153888
• 分子式: C36H41N3O8S
• 平均质量: 675.79104
• 单一同位素质量: 675.26143629
• SMILES: CC1(c2cc(ccc2N(/C/1=C/C=C/c1cc([o+]c2c1ccc(c2)N)C(C)(C)C)CCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCN1c2ccc(cc2C(/C/1=C\C=C\c1cc([o+]c2c1ccc(c2)N)C(C)(C)C)(C)C)S(=O)(=O)[O-]
• InChI: InChI=1S/C36H41N3O8S/c1-35(2,3)31-20-23(26-15-13-24(37)21-29(26)46-31)10-9-11-30-36(4,5)27-22-25(48(43,44)45)14-16-28(27)38(30)19-8-6-7-12-34(42)47-39-32(40)17-18-33(39)41/h9-11,13-16,20-22H,6-8,12,17-19,37H2,1-5H3
• InChIKey: NIOGLMJYJBEELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1λ^4-chromen-1-ylium
• IUPAC传统名: 7-amino-2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonatoindol-2-ylidene)prop-1-en-1-yl]-1λ^4-chromen-1-ylium
• 别名: Dy-615 NHS ester

登记号

• MDL号: MFCD12912390
• PubChem SID: 162248027
• PubChem CID: 71311752

理论计算性质

• Acid pKa: -3.388309
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 3.6159391
• LogD (pH = 7.4): 3.6159005
• Log P: 3.8336816
• 摩尔折射率: 194.692 cm^3
• 极化性: 71.49018 Å^3
• 极化表面积: 163.28 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 610 nm; λem 631 nm in 0.1 M phosphate pH 7.0

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: 2-8°C

产品相关信息

• 级别: for fluorescence
• 适用性: corresponds for coupling to amines
• Empirical Formula (Hill Notation): C36H41N3O8S