potassium 2-[(1E)-3-[(2E)-5-(2-chloroacetamido)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 175067
• Molecular Formular: C29H33ClKN3O7S2
• Molecular Mass: 674.26952
• Monoisotopic Mass: 673.10855177
• SMILES: c1c(ccc2c1C(C(=[N+]2CCCS(=O)(=O)[O-])/C=C/C=C/1\C(c2cc(ccc2N1C)NC(=O)CCl)(C)C)(C)C)S(=O)(=O)[O-].[K+]
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCS(=O)(=O)[O-])c3c(C1(C)C)cc(cc3)S(=O)(=O)[O-])/N2C.[K+]
• InChI: InChI=1S/C29H34ClN3O7S2.K/c1-28(2)21-16-19(31-27(34)18-30)10-12-23(21)32(5)25(28)8-6-9-26-29(3,4)22-17-20(42(38,39)40)11-13-24(22)33(26)14-7-15-41(35,36)37;/h6,8-13,16-17H,7,14-15,18H2,1-5H3,(H2-,31,34,35,36,37,38,39,40);/q;+1/p-1
• InChIKey: MFRFMPCTDWFEAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(1E)-3-[(2E)-5-(2-chloroacetamido)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: potassium 2-[(1E)-3-[(2E)-5-(2-chloroacetamido)-1,3,3-trimethylindol-2-ylidene]prop-1-en-1-yl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• Synonyms: Neo-Cyanaine-3; 2[-3-[5-Chloroacetylamino)-1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene]prop-1-enyl]-1-(3-sulfonatopropyl)-3H-indolium-5-sulfonate; 5-[(2-Chloroacetyl)amino]-2-[3-[1,3-dihydro-3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)-2H-indol-2-ylidene]-1-propen-1-yl]-1,3,3-trimethyl-3H-indolium Inner Salt Potassium Salt; Neo-Cyanine 3

Database IDs

• CAS Number: 427882-81-3
• PubChem SID: 164230977
• PubChem CID: 71750984

CALCULATED PROPERTIES

• Acid pKa: -2.0764759
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.7144101
• LogD (pH = 7.4): 0.7133721
• Log P: 2.0103393
• Molar Refractivity: 176.7433 cm^3
• Polarizability: 63.49144 Å^3
• Polar Surface Area: 149.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol; Water
• Apperance: Black-Red Solid
• Melting Point: >300°C

DETAILS

Toronto Research Chemicals - N389910

A reactive fluorescent dye.