disodium 4-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8H,9H-1λ4,9-chromeno[7,6-b]pyridin-1-ylium

• ChemBase编号: 153886
• 分子式: C47H49N3Na2O14S3
• 平均质量: 1022.0782
• 单一同位素质量: 1021.21720483
• SMILES: CC1=CC(N(c2c1cc1c(cc([o+]c1c2)c1ccccc1)/C=C/C=C\1/C(c2cc(ccc2N1CCCS(=O)(=O)[O-])S(=O)(=O)[O-])(C)CCCC(=O)ON1C(=O)CCC1=O)CCCS(=O)(=O)[O-])(C)C.[Na+].[Na+]
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCC1(C)/C(=C/C=C/c2cc([o+]c3c2cc2C(=CC(N(c2c3)CCCS(=O)(=O)[O-])(C)C)C)c2ccccc2)/N(c2c1cc(cc2)S(=O)(=O)[O-])CCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C47H51N3O14S3.2Na/c1-31-30-46(2,3)49(23-11-25-66(57,58)59)39-29-41-36(28-35(31)39)33(26-40(63-41)32-12-6-5-7-13-32)14-8-15-42-47(4,21-9-16-45(53)64-50-43(51)19-20-44(50)52)37-27-34(67(60,61)62)17-18-38(37)48(42)22-10-24-65(54,55)56;;/h5-8,12-15,17-18,26-30H,9-11,16,19-25H2,1-4H3,(H2-,54,55,56,57,58,59,60,61,62);;/q;2*+1/p-2
• InChIKey: ZCQYZZOGJZASLR-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8H,9H-1λ^4,9-chromeno[7,6-b]pyridin-1-ylium
• IUPAC传统名: disodium 4-[3-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene)prop-1-en-1-yl]-6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-1λ^4,9-chromeno[7,6-b]pyridin-1-ylium
• 别名: Dy-677 NHS ester

登记号

• MDL号: MFCD12912384
• PubChem SID: 162248025
• PubChem CID: 71311750

理论计算性质

• Acid pKa: -3.493319
• 质子受体: 15
• 质子供体: 0
• LogD (pH = 5.5): -1.7102339
• LogD (pH = 7.4): -1.7102991
• Log P: 1.0346643
• 摩尔折射率: 260.6901 cm^3
• 极化性: 99.90584 Å^3
• 极化表面积: 254.9 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 荧光: λex 666 nm; λem 700 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): C47H49N3Na2O14S3