1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-N,N,11,11-tetramethyl-1,2,3,4,9,11-hexahydro-1-azatetracen-9-iminium perchlorate

• ChemBase ID: 155896
• Molecular Formular: C29H34ClN3O8
• Molecular Mass: 588.04856
• Monoisotopic Mass: 587.20344274
• SMILES: CC1(c2cc3c(cc2C=C2C1=CC(=[N+](C)C)C=C2)CCCN3CCCC(=O)ON1C(=O)CCC1=O)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=C(ON1C(=O)CCC1=O)CCCN1CCCc2c1cc1c(c2)C=C2C(=CC(=[N+](C)C)C=C2)C1(C)C
• InChI: InChI=1S/C29H34N3O4.ClHO4/c1-29(2)23-17-22(30(3)4)10-9-19(23)15-21-16-20-7-5-13-31(25(20)18-24(21)29)14-6-8-28(35)36-32-26(33)11-12-27(32)34;2-1(3,4)5/h9-10,15-18H,5-8,11-14H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: LTARFUQRQOKXLA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-N,N,11,11-tetramethyl-1,2,3,4,9,11-hexahydro-1-azatetracen-9-iminium perchlorate
• IUPAC Traditional name: 1-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}-N,N,11,11-tetramethyl-3,4-dihydro-2H-1-azatetracen-9-iminium perchlorate
• Synonyms: Atto 610 N-succinimidyl ester; Atto 610-NHS ester

Database IDs

• MDL Number: MFCD03456135
• PubChem SID: 162250034; 24889820
• PubChem CID: 16218776

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.032357942
• LogD (pH = 7.4): 0.14472502
• Log P: 0.1475228
• Molar Refractivity: 153.9697 cm^3
• Polarizability: 53.237106 Å^3
• Polar Surface Area: 69.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 17.709116

PROPERTIES

Physical Property

• Fluorescence: λex 610 nm; λem 635 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: ≥90.0% (coupling to amines)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C29H34ClN3O8