1-{3-[(5-{5-[(3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}pentyl)carbamoyl]propyl}-11-ethyl-2,2-dimethyl-4-(sulfonatomethyl)-2,8,9,10-tetrahydro-1H-13-oxa-1,6,11-triazapentacen-11-ium

• ChemBase ID: 155879
• Molecular Formular: C42H57N7O7S2
• Molecular Mass: 836.07468
• Monoisotopic Mass: 835.3760892
• SMILES: CC[N+]1=c2cc3c(=Nc4cc5c(cc4O3)N(C(C=C5CS(=O)(=O)[O-])(C)C)CCCC(=O)NCCCCCNC(=O)CCCCC3[C@@H]4[C@H](CS3)NC(=O)N4)cc2CCC1
• Canonical SMILES: CC[N+]1=c2cc3Oc4cc5c(cc4N=c3cc2CCC1)C(=CC(N5CCCC(=O)NCCCCCNC(=O)CCCCC1SC[C@H]2[C@@H]1NC(=O)N2)(C)C)CS(=O)(=O)[O-]
• InChI: InChI=1S/C42H57N7O7S2/c1-4-48-18-10-12-27-20-30-35(22-33(27)48)56-36-23-34-29(21-31(36)45-30)28(26-58(53,54)55)24-42(2,3)49(34)19-11-15-39(51)44-17-9-5-8-16-43-38(50)14-7-6-13-37-40-32(25-57-37)46-41(52)47-40/h20-24,32,37,40H,4-19,25-26H2,1-3H3,(H4-,43,44,46,47,50,51,52,53,54,55)/t32-,37?,40-/m0/s1
• InChIKey: SMZVEGAKSTTZDO-QYIPWQSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(5-{5-[(3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}pentyl)carbamoyl]propyl}-11-ethyl-2,2-dimethyl-4-(sulfonatomethyl)-2,8,9,10-tetrahydro-1H-13-oxa-1,6,11-triazapentacen-11-ium
• IUPAC Traditional name: 11-{3-[(5-{5-[(3aS,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}pentyl)carbamoyl]propyl}-1-ethyl-10,10-dimethyl-8-(sulfonatomethyl)-3,4-dihydro-2H-13-oxa-1,6,11-triazapentacen-1-ium
• Synonyms: Biotin-Atto 680; Atto 680-Biotin

Database IDs

• MDL Number: MFCD04040686
• PubChem SID: 162250017
• PubChem CID: 16217166

CALCULATED PROPERTIES

• Acid pKa: -1.1165162
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 1.8668555
• LogD (pH = 7.4): 1.8669552
• Log P: 0.8855692
• Molar Refractivity: 241.8417 cm^3
• Polarizability: 87.521835 Å^3
• Polar Surface Area: 184.37 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 680 nm; λem 695 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% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent