N,N,11,11-tetramethyl-1-(3-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}propyl)-1,2,3,4,9,11-hexahydro-1-azatetracen-9-iminium perchlorate

• ChemBase ID: 155881
• Molecular Formular: C40H57ClN6O7S
• Molecular Mass: 801.43458
• Monoisotopic Mass: 800.36979687
• SMILES: CC1(c2cc3c(cc2C=C2C1=CC(=[N+](C)C)C=C2)CCCN3CCCC(=O)NCCCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=C(NCCCCCNC(=O)CCCCC1SCC2C1NC(=O)N2)CCCN1CCCc2c1cc1c(c2)C=C2C(=CC(=[N+](C)C)C=C2)C1(C)C
• InChI: InChI=1S/C40H56N6O3S.ClHO4/c1-40(2)31-24-30(45(3)4)17-16-27(31)22-29-23-28-12-10-20-46(34(28)25-32(29)40)21-11-15-37(48)42-19-9-5-8-18-41-36(47)14-7-6-13-35-38-33(26-50-35)43-39(49)44-38;2-1(3,4)5/h16-17,22-25,33,35,38H,5-15,18-21,26H2,1-4H3,(H3-,41,42,43,44,47,48,49);(H,2,3,4,5)
• InChIKey: NASQJISZQAKPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,11,11-tetramethyl-1-(3-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}propyl)-1,2,3,4,9,11-hexahydro-1-azatetracen-9-iminium perchlorate
• IUPAC Traditional name: N,N,11,11-tetramethyl-1-(3-{[5-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)pentyl]carbamoyl}propyl)-3,4-dihydro-2H-1-azatetracen-9-iminium perchlorate
• Synonyms: Biotin-Atto 610; Atto 610-Biotin

Database IDs

• MDL Number: MFCD04040680
• PubChem SID: 162250019; 24867107
• PubChem CID: 16212820

CALCULATED PROPERTIES

• Acid pKa: 13.490278
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.60024047
• LogD (pH = 7.4): 0.7784263
• Log P: 0.7811941
• Molar Refractivity: 219.0466 cm^3
• Polarizability: 78.54454 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

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: ≥85% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C40H57ClN6O7S