3,6-diamino-9-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}-2-(methoxycarbonyl)phenyl)-10λ4-xanthen-10-ylium hydrogen sulfate

• ChemBase ID: 177506
• Molecular Formular: C28H24N4O10S
• Molecular Mass: 608.57596
• Monoisotopic Mass: 608.12131399
• SMILES: c1(ccc2c(c1)[o+]c1c(c2c2cc(ccc2C(=O)OC)C(=O)NCCN2C(=O)C=CC2=O)ccc(c1)N)N.S(=O)(=O)([O-])O
• Canonical SMILES: [O-]S(=O)(=O)O.COC(=O)c1ccc(cc1c1c2ccc(cc2[o+]c2c1ccc(c2)N)N)C(=O)NCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C28H22N4O6.H2O4S/c1-37-28(36)18-5-2-15(27(35)31-10-11-32-24(33)8-9-25(32)34)12-21(18)26-19-6-3-16(29)13-22(19)38-23-14-17(30)4-7-20(23)26;1-5(2,3)4/h2-9,12-14H,10-11,29-30H2,1H3;(H2,1,2,3,4)
• InChIKey: OSRZWRILSAPWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-diamino-9-(5-{[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]carbamoyl}-2-(methoxycarbonyl)phenyl)-10λ^4-xanthen-10-ylium hydrogen sulfate
• IUPAC Traditional name: 3,6-diamino-9-(5-{[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamoyl}-2-(methoxycarbonyl)phenyl)-10λ^4-xanthen-10-ylium hydrogensulfate
• Synonyms: 3,6-Diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium 6-C2-Maleimide Sulfate; 2-(6-Amino-3-imino-3H-xanthen-9-yl)benzoic Acid Methyl Ester 6-C2-Maleimide Sulfate; Rhodamine-123 6-C2-Maleimide Sulfate Salt

Database IDs

• PubChem SID: 164233416
• PubChem CID: 71752063

CALCULATED PROPERTIES

• Acid pKa: 14.347331
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4987016
• LogD (pH = 7.4): 2.4987075
• Log P: 2.4987078
• Molar Refractivity: 143.4305 cm^3
• Polarizability: 55.710102 Å^3
• Polar Surface Area: 157.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - R318600

Rhodamine derivative, a fluoresent dye-labeled compound.