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 ID: 153886
• Molecular Formular: C47H49N3Na2O14S3
• Molecular Mass: 1022.0782
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: Dy-677 NHS ester

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -3.493319
• H Acceptors: 15
• H Donor: 0
• LogD (pH = 5.5): -1.7102339
• LogD (pH = 7.4): -1.7102991
• Log P: 1.0346643
• Molar Refractivity: 260.6901 cm^3
• Polarizability: 99.90584 Å^3
• Polar Surface Area: 254.9 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 666 nm; λem 700 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: for fluorescence
• Suitability: corresponds for coupling to amines
• Empirical Formula (Hill Notation): C47H49N3Na2O14S3