5-(1,3,2-dithiarsolan-2-yl)-2-[(1E,3E)-5-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium

• ChemBase ID: 162284
• Molecular Formular: C37H48As2N2O6S6
• Molecular Mass: 959.02002
• Monoisotopic Mass: 958.02685527
• SMILES: c1c(ccc2c1C(/C(=C\C=C\C=C\C1=[N+](c3c(cc(cc3)[As]3SCCS3)C1(C)C)CCCCS(=O)(=O)[O-])/N2CCCCS(=O)(=O)O)(C)C)[As]1SCCS1
• Canonical SMILES: [O-]S(=O)(=O)CCCC[N+]1=C(/C=C/C=C/C=C\2/N(CCCCS(=O)(=O)O)c3c(C2(C)C)cc(cc3)[As]2SCCS2)C(c2c1ccc(c2)[As]1SCCS1)(C)C
• InChI: InChI=1S/C37H48As2N2O6S6/c1-36(2)30-26-28(38-48-20-21-49-38)14-16-32(30)40(18-8-10-24-52(42,43)44)34(36)12-6-5-7-13-35-37(3,4)31-27-29(39-50-22-23-51-39)15-17-33(31)41(35)19-9-11-25-53(45,46)47/h5-7,12-17,26-27H,8-11,18-25H2,1-4H3,(H-,42,43,44,45,46,47)
• InChIKey: QIWUAZYHUQBKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3,2-dithiarsolan-2-yl)-2-[(1E,3E)-5-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
• IUPAC Traditional name: 5-(1,3,2-dithiarsolan-2-yl)-2-[(1E,3E)-5-[(2E)-5-(1,3,2-dithiarsolan-2-yl)-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dien-1-yl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium
• Synonyms: 5-(1,3,2-Dithiarsolan-2-yl)-2-[(1E,3E,5E)-5-[5-(1,3,2-dithiarsolan-2-yl)-1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium Inner Salt; Bis(dithiarsolanyl)-bis(sulfobutyl) Cyanine 5

Database IDs

• CAS Number: 1069134-33-3
• PubChem SID: 162256419
• PubChem CID: 71314067

CALCULATED PROPERTIES

• Acid pKa: -1.0856813
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3220556
• LogD (pH = 7.4): 3.3219275
• Log P: 3.4650223
• Molar Refractivity: 236.3052 cm^3
• Polarizability: 93.59963 Å^3
• Polar Surface Area: 117.82 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B431910

Bis(dithiarsolanyl)-bis(sulfobutyl) Cyanine 5 is a cyanine-based probe targeted to a complementary binding peptide for fluorescence protein imaging