(2R,15R)-2,15-diamino-7,10-dioxa-4,13-dithiahexadecanedioic acid dihydrochloride

• ChemBase ID: 162258
• Molecular Formular: C12H26Cl2N2O6S2
• Molecular Mass: 429.38064
• Monoisotopic Mass: 428.06093392
• SMILES: C(COCCOCCSC[C@H](N)C(=O)O)SC[C@H](N)C(=O)O.Cl.Cl
• Canonical SMILES: N[C@H](C(=O)O)CSCCOCCOCCSC[C@@H](C(=O)O)N.Cl.Cl
• InChI: InChI=1S/C12H24N2O6S2.2ClH/c13-9(11(15)16)7-21-5-3-19-1-2-20-4-6-22-8-10(14)12(17)18;;/h9-10H,1-8,13-14H2,(H,15,16)(H,17,18);2*1H/t9-,10-;;/m0../s1
• InChIKey: RTHLWBRFHBFYKR-BZDVOYDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15R)-2,15-diamino-7,10-dioxa-4,13-dithiahexadecanedioic acid dihydrochloride
• IUPAC Traditional name: (2R,15R)-2,15-diamino-7,10-dioxa-4,13-dithiahexadecanedioic acid dihydrochloride
• Synonyms: 1,8-Bis(cystineyl)-3,6-dioxa-octane Dihydrochloride

Database IDs

• CAS Number: 1356019-49-2
• PubChem SID: 162256393
• PubChem CID: 71314060

CALCULATED PROPERTIES

• Acid pKa: 1.8421032
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.5954022
• LogD (pH = 7.4): -5.609727
• Log P: -5.5955925
• Molar Refractivity: 86.2736 cm^3
• Polarizability: 34.565365 Å^3
• Polar Surface Area: 145.1 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B425500

An intermediate for novel chiral fluorescent macrocyclic receptors.