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

• ChemBase ID: 162137
• Molecular Formular: C30H34N4O5
• Molecular Mass: 530.61476
• Monoisotopic Mass: 530.25292021
• SMILES: c1c(ccc2c1OC1C(C32c2c(C(=O)O3)cccc2)C=CC(=C1)N(CCNC(=O)C)C)N(CCNC(=O)C)C
• Canonical SMILES: CC(=O)NCCN(C1=CC2C(C=C1)C1(OC(=O)c3c1cccc3)c1c(O2)cc(cc1)N(CCNC(=O)C)C)C
• InChI: InChI=1S/C30H34N4O5/c1-19(35)31-13-15-33(3)21-9-11-25-27(17-21)38-28-18-22(34(4)16-14-32-20(2)36)10-12-26(28)30(25)24-8-6-5-7-23(24)29(37)39-30/h5-12,17-18,25,27H,13-16H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: DZABLMRNITYWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({3'-[(2-acetamidoethyl)(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: N-(2-{3'-[(2-acetamidoethyl)(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-(acetamido)ethyl]-N,N'-dimethyl Rhodamine

Database IDs

• CAS Number: 1022835-74-0
• PubChem SID: 162256272
• PubChem CID: 3645051

CALCULATED PROPERTIES

• Acid pKa: 14.947198
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2655209
• LogD (pH = 7.4): 1.1502378
• Log P: 1.3187008
• Molar Refractivity: 151.443 cm^3
• Polarizability: 56.5057 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Dark Purple Solid

DETAILS

Toronto Research Chemicals - B400000

A flourescent reagent.