3,6-bis(diethylamino)-9-[4-({[(1r,4r)-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}cyclohexyl]methyl}sulfamoyl)-2-sulfonatophenyl]-10λ4-xanthen-10-ylium

• ChemBase ID: 155852
• Molecular Formular: C39H46N4O10S2
• Molecular Mass: 794.93334
• Monoisotopic Mass: 794.26553569
• SMILES: CCN(c1cc2[o+]c3c(c(c2cc1)c1c(cc(cc1)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)C(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])ccc(c3)N(CC)CC)CC
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)NC[C@@H]2CC[C@H](CC2)C(=O)ON2C(=O)CCC2=O)ccc(c1)N(CC)CC)CC
• InChI: InChI=1S/C39H46N4O10S2/c1-5-41(6-2)27-13-16-30-33(21-27)52-34-22-28(42(7-3)8-4)14-17-31(34)38(30)32-18-15-29(23-35(32)55(49,50)51)54(47,48)40-24-25-9-11-26(12-10-25)39(46)53-43-36(44)19-20-37(43)45/h13-18,21-23,25-26,40H,5-12,19-20,24H2,1-4H3/t25-,26-
• InChIKey: PMEJVCSFSLFHAP-DIVCQZSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis(diethylamino)-9-[4-({[(1r,4r)-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}cyclohexyl]methyl}sulfamoyl)-2-sulfonatophenyl]-10λ^4-xanthen-10-ylium
• IUPAC Traditional name: 3,6-bis(diethylamino)-9-[4-({[(1r,4r)-4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}cyclohexyl]methyl}sulfamoyl)-2-sulfonatophenyl]-10λ^4-xanthen-10-ylium
• Synonyms: N-[trans-4-(Succinimidyloxycarbonyl)cyclohexylmethyl]-sulforhodamine B-acid amide

Database IDs

• PubChem SID: 162249990
• PubChem CID: 4124800

CALCULATED PROPERTIES

• Acid pKa: -2.0965421
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 3.6498315
• LogD (pH = 7.4): 3.645506
• Log P: 4.693402
• Molar Refractivity: 208.6959 cm^3
• Polarizability: 84.286575 Å^3
• Polar Surface Area: 186.67 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble
• Fluorescence: λex ≥566 nm; λem ≥587 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥85.0% (coupling to amines)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C39H46N4O10S2