sodium 4-tert-butyl-7-(diethylamino)-2-[5-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-1λ4-chromen-1-ylium

• ChemBase ID: 153773
• Molecular Formular: C42H50N3NaO11S2
• Molecular Mass: 859.97967
• Monoisotopic Mass: 859.27844572
• SMILES: CCN(CC)c1ccc2c(cc([o+]c2c1)/C=C/C=C/C=C\1/C(c2cc(ccc2N1CCCS(=O)(=O)[O-])S(=O)(=O)[O-])(C)CCCC(=O)ON1C(=O)CCC1=O)C(C)(C)C.[Na+]
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c(cc2C(C)(C)C)/C=C/C=C/C=C/1\N(CCCS(=O)(=O)[O-])c2c(C1(C)CCCC(=O)ON1C(=O)CCC1=O)cc(cc2)S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C42H51N3O11S2.Na/c1-7-43(8-2)29-17-19-32-33(41(3,4)5)27-30(55-36(32)26-29)14-10-9-11-15-37-42(6,23-12-16-40(48)56-45-38(46)21-22-39(45)47)34-28-31(58(52,53)54)18-20-35(34)44(37)24-13-25-57(49,50)51;/h9-11,14-15,17-20,26-28H,7-8,12-13,16,21-25H2,1-6H3,(H-,49,50,51,52,53,54);/q;+1/p-1
• InChIKey: DOZHKEVGVGFBGF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-tert-butyl-7-(diethylamino)-2-[5-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)-2,3-dihydro-1H-indol-2-ylidene)penta-1,3-dien-1-yl]-1λ^4-chromen-1-ylium
• IUPAC Traditional name: sodium 4-tert-butyl-7-(diethylamino)-2-[5-(3-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-2-ylidene)penta-1,3-dien-1-yl]-1λ^4-chromen-1-ylium
• Synonyms: Fluorescent red NIR 781 reactive

Database IDs

• MDL Number: MFCD06202025
• PubChem SID: 162247912; 24865241
• PubChem CID: 10056429

CALCULATED PROPERTIES

• Acid pKa: -3.431138
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 1.5982571
• LogD (pH = 7.4): 1.5982007
• Log P: 2.422514
• Molar Refractivity: 233.3934 cm^3
• Polarizability: 86.84156 Å^3
• Polar Surface Area: 197.7 Å^2
• Rotatable Bonds: 18
• 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

• Suitability: in accordance for coupling to amines; in accordance for fluorescence; suitable for fluorescence
• Empirical Formula (Hill Notation): C42H50N3NaO11S2