1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-N,N,2,2,4,11,11-heptamethyl-1,2,9,11-tetrahydro-1-azatetracen-9-iminium perchlorate

• ChemBase ID: 154122
• Molecular Formular: C32H38ClN3O8
• Molecular Mass: 628.11242
• Monoisotopic Mass: 627.23474287
• SMILES: CC1=CC(N(c2c1cc1c(c2)C(C2=CC(=[N+](C)C)C=CC2=C1)(C)C)CCCC(=O)ON1C(=O)CCC1=O)(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=C(ON1C(=O)CCC1=O)CCCN1c2cc3c(cc2C(=CC1(C)C)C)C=C1C(=CC(=[N+](C)C)C=C1)C3(C)C
• InChI: InChI=1S/C32H38N3O4.ClHO4/c1-20-19-31(2,3)34(14-8-9-30(38)39-35-28(36)12-13-29(35)37)27-18-26-22(16-24(20)27)15-21-10-11-23(33(6)7)17-25(21)32(26,4)5;2-1(3,4)5/h10-11,15-19H,8-9,12-14H2,1-7H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: TZOJKHWYZZHQDJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-N,N,2,2,4,11,11-heptamethyl-1,2,9,11-tetrahydro-1-azatetracen-9-iminium perchlorate
• IUPAC Traditional name: 1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-N,N,2,2,4,11,11-heptamethyl-1-azatetracen-9-iminium perchlorate
• Synonyms: Atto 635 NHS ester

Database IDs

• MDL Number: MFCD05865407
• PubChem SID: 24867186; 162248261
• PubChem CID: 16212834

CALCULATED PROPERTIES

• Acid pKa: 17.709116
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0179005
• LogD (pH = 7.4): 1.0207188
• Log P: 1.0207549
• Molar Refractivity: 168.2713 cm^3
• Polarizability: 58.6674 Å^3
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 624 nm; λem 655 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: -20°C

Product Information

• Purity: ≥80% (coupling to amines)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C32H38ClN3O8

DETAILS

Sigma Aldrich - 43429

Application
Atto fluorescent labels are designed for high sensitivity applications, including single molecule detection. Atto labels have rigid structures that do not show any cis-trans-isomerization. Thus these labels display exceptional intensity with minimal spectral shift on conjugation.