bis((2Z)-but-2-enedioic acid); 2-[2-(2H11)cyclohexyl-2-cyclohexylethyl]piperidine; tert-butyl[(2R)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amine

• ChemBase ID: 176371
• Molecular Formular: C40H67N5O11S
• Molecular Mass: 826.05188
• Monoisotopic Mass: 825.45577899
• SMILES: c1(c(nsn1)OC[C@@H](CNC(C)(C)C)O)N1CCOCC1.C(=C\C(=O)O)\C(=O)O.C1(C(C2CCCCC2)CC2CCCCN2)CCCCC1.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: C1CCC(NC1)CC(C1CCCCC1)C1CCCCC1.O[C@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C19H35N.C13H24N4O3S.2C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;2*5-3(6)1-2-4(7)8/h16-20H,1-15H2;10,14,18H,4-9H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1-/t;10-;;/m.1../s1
• InChIKey: FDLLEMUDRVWRRJ-FZIARLJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2Z)-but-2-enedioic acid); 2-[2-(^2H₁₁)cyclohexyl-2-cyclohexylethyl]piperidine; tert-butyl[(2R)-2-hydroxy-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propyl]amine
• IUPAC Traditional name: (+)-timolol; 2-[2-(^2H₁₁)cyclohexyl-2-cyclohexylethyl]piperidine; bis(maleic acid)
• Synonyms: 2-[[2-(Cyclohexyl)-2-(cyclohexyl-d11)]ethyl]piperidine Maleate; Perhexiline-d11 Maleate(Mixture of Diastereomers)

Database IDs

• PubChem SID: 164232281
• PubChem CID: 46782707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2955542
• LogD (pH = 7.4): 2.6224937
• Log P: 5.5313087
• Molar Refractivity: 87.2286 cm^3
• Polarizability: 35.12344 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 188-190°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P287322

Vasodilator, used in treatments for angina.

REFERENCES

• Hudak, et al.: J. Pharmacol. Exp. Ther., 173, 371 (1970)
• Winsor, Clin. Pharmacol. Ther., 11, 85 (1970)
• Causa P., et al.: Arzneim.-Forsch., 21, 114 (1970)