2-chloro-N-{2-[(3'-{[2-(2-chloroacetamido)ethyl](methyl)amino}-3-oxo-4'a,9'a-dihydro-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl)(methyl)amino]ethyl}acetamide

• ChemBase ID: 162239
• Molecular Formular: C30H32Cl2N4O5
• Molecular Mass: 599.50488
• Monoisotopic Mass: 598.1749755
• SMILES: c1c(ccc2c1OC1C(C32c2c(C(=O)O3)cccc2)C=CC(=C1)N(CCNC(=O)CCl)C)N(CCNC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NCCN(C1=CC2C(C=C1)C1(OC(=O)c3c1cccc3)c1c(O2)cc(cc1)N(CCNC(=O)CCl)C)C
• InChI: InChI=1S/C30H32Cl2N4O5/c1-35(13-11-33-27(37)17-31)19-7-9-23-25(15-19)40-26-16-20(36(2)14-12-34-28(38)18-32)8-10-24(26)30(23)22-6-4-3-5-21(22)29(39)41-30/h3-10,15-16,23,25H,11-14,17-18H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: OFLJUXJLIDVVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(3'-{[2-(2-chloroacetamido)ethyl](methyl)amino}-3-oxo-4'a,9'a-dihydro-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl)(methyl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3'-{[2-(2-chloroacetamido)ethyl](methyl)amino}-3-oxo-4'a,9'a-dihydrospiro[2-benzofuran-1,9'-xanthene]-6'-yl(methyl)amino)ethyl]acetamide
• Synonyms: N,N'-Bis[2-(chloroacetamido)ethyl]-N,N'-dimethyl Rhodamine

Database IDs

• CAS Number: 1022050-89-0
• PubChem SID: 162256374
• PubChem CID: 3474493

CALCULATED PROPERTIES

• Acid pKa: 12.545446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8092034
• LogD (pH = 7.4): 2.224885
• Log P: 2.3933883
• Molar Refractivity: 160.9494 cm^3
• Polarizability: 60.21529 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Purple Solid

DETAILS

Toronto Research Chemicals - B418500

A homobifunctional crosslinker.