1λ5,7λ5,15,21-tetraazapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7(32),8,10,12,14(31),22,24,26,29-decaene-1,7-bis(ylium) trifluoroacetic acid ditrifluoroacetate

• ChemBase ID: 154412
• Molecular Formular: C34H35F9N4O6
• Molecular Mass: 766.6505288
• Monoisotopic Mass: 766.24128884
• SMILES: c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3c2cccc3)NCCCCCN1.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
• Canonical SMILES: C1CCNc2cc[n+](c3c2cccc3)CCCCC[n+]2ccc(NCC1)c1ccccc21.OC(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F
• InChI: InChI=1S/C28H32N4.3C2HF3O2/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32;3*3-2(4,5)1(6)7/h3-6,11-16,21-22H,1-2,7-10,17-20H2;3*(H,6,7)/b29-25+,30-26+
• InChIKey: PYNGDRPNACKKCY-WLOGLECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^5,7λ^5,15,21-tetraazapentacyclo[20.6.2.2^7,^1^4.0^8,^1^3.0^2^3,^2^8]dotriaconta-1(28),7(32),8,10,12,14(31),22,24,26,29-decaene-1,7-bis(ylium) trifluoroacetic acid ditrifluoroacetate
• IUPAC Traditional name: 1λ^5,7λ^5,15,21-tetraazapentacyclo[20.6.2.2^7,^1^4.0^8,^1^3.0^2^3,^2^8]dotriaconta-1(28),7(32),8,10,12,14(31),22,24,26,29-decaene-1,7-bis(ylium) trifluoroacetic acid ditrifluoroacetate
• Synonyms: 8,14-Diaza-1,7(1,4)-diquinolinacyclotetradecaphane trifluoroacetate salt; UCL-1848 trifluoroacetate salt

Database IDs

• CAS Number: 201147-53-7
• PubChem SID: 162248551
• PubChem CID: 71311858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6915462
• LogD (pH = 7.4): -3.6915457
• Log P: -3.6915457
• Molar Refractivity: 137.44 cm^3
• Polarizability: 53.616142 Å^3
• Polar Surface Area: 31.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ~18 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C32H34F6N4O4 · xC2HF3O2

DETAILS

Sigma Aldrich - U5883

Biochem/physiol Actions
Selective Ca2+-activated, SK potassium channel blocker