4-tert-butyl-6-{3-[1-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl}-3λ4-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8-pentaen-3-ylium

• ChemBase ID: 154981
• Molecular Formular: C44H52N4O7S
• Molecular Mass: 780.97128
• Monoisotopic Mass: 780.35567102
• SMILES: CC1(c2cc(ccc2N(/C/1=C\C=C\c1cc([o+]c2c1cc1c3c2CCCN3CCC1)C(C)(C)C)CCCCCC(=O)NCCN1C(=O)C=CC1=O)S(=O)(=O)[O-])C
• Canonical SMILES: O=C(NCCN1C(=O)C=CC1=O)CCCCCN1c2ccc(cc2C(/C/1=C/C=C/c1cc([o+]c2c1cc1CCCN3c1c2CCC3)C(C)(C)C)(C)C)S(=O)(=O)[O-]
• InChI: InChI=1S/C44H52N4O7S/c1-43(2,3)37-27-29(33-26-30-13-10-22-46-23-11-14-32(41(30)46)42(33)55-37)12-9-15-36-44(4,5)34-28-31(56(52,53)54)17-18-35(34)47(36)24-8-6-7-16-38(49)45-21-25-48-39(50)19-20-40(48)51/h9,12,15,17-20,26-28H,6-8,10-11,13-14,16,21-25H2,1-5H3,(H-,45,49,52,53,54)
• InChIKey: FMQYCGLOBYBNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-{3-[1-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl}-3λ^4-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,8-pentaen-3-ylium
• IUPAC Traditional name: 4-tert-butyl-6-{3-[1-(5-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}pentyl)-3,3-dimethyl-5-sulfonatoindol-2-ylidene]prop-1-en-1-yl}-3λ^4-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,8-pentaen-3-ylium
• Synonyms: Fluorescent Red 635 maleimide

Database IDs

• MDL Number: MFCD06798170
• PubChem SID: 162249119
• PubChem CID: 71312042

CALCULATED PROPERTIES

• Acid pKa: -3.3351665
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 4.851317
• LogD (pH = 7.4): 4.8513002
• Log P: 4.781911
• Molar Refractivity: 232.6856 cm^3
• Polarizability: 84.797 Å^3
• Polar Surface Area: 143.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 640 nm±5 nm; λem 669 nm±5 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

• Purity: ≥60% (degree of coupling)
• Suitability: in accordance for fluorescence
• Empirical Formula (Hill Notation): C44H52N4O7S