1-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}propyl)-N,N,11,11-tetramethyl-1,2,3,4,9,11-hexahydro-1-azatetracen-9-iminium perchlorate

• ChemBase ID: 153695
• Molecular Formular: C31H37ClN4O7
• Molecular Mass: 613.10108
• Monoisotopic Mass: 612.23507722
• SMILES: CC1(c2cc3c(cc2C=C2C1=CC(=[N+](C)C)C=C2)CCCN3CCCC(=O)NCCN1C(=O)C=CC1=O)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=C(NCCN1C(=O)C=CC1=O)CCCN1CCCc2c1cc1c(c2)C=C2C(=CC(=[N+](C)C)C=C2)C1(C)C
• InChI: InChI=1S/C31H36N4O3.ClHO4/c1-31(2)25-19-24(33(3)4)10-9-21(25)17-23-18-22-7-5-14-34(27(22)20-26(23)31)15-6-8-28(36)32-13-16-35-29(37)11-12-30(35)38;2-1(3,4)5/h9-12,17-20H,5-8,13-16H2,1-4H3;(H,2,3,4,5)
• InChIKey: NIZBDUMEZAIMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}propyl)-N,N,11,11-tetramethyl-1,2,3,4,9,11-hexahydro-1-azatetracen-9-iminium perchlorate
• IUPAC Traditional name: 1-(3-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}propyl)-N,N,11,11-tetramethyl-3,4-dihydro-2H-1-azatetracen-9-iminium perchlorate
• Synonyms: Atto 610 maleimide

Database IDs

• MDL Number: MFCD04040681
• PubChem SID: 162247834; 24865538
• PubChem CID: 16212631

CALCULATED PROPERTIES

• Acid pKa: 15.458484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5700332
• LogD (pH = 7.4): -0.39189848
• Log P: -0.38908094
• Molar Refractivity: 166.4139 cm^3
• Polarizability: 57.12092 Å^3
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 610 nm; λem 637 nm in 0.1 M phosphate pH 7.0, 2-mercaptoethanol

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: ≥90% (coupling to thiols)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C31H37ClN4O7

DETAILS

Sigma Aldrich - 41061

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.