1λ5,9λ5,17,24-tetraazaheptacyclo[23.6.2.29,16.219,22.13,7.010,15.026,31]octatriaconta-1(32),3(38),4,6,9(37),10(15),11,13,16(36),19,21,25(33),26(31),27,29,34-hexadecaene-1,9-bis(ylium) bis(3,3,3-trifluoropropanoate) hydrate

• ChemBase ID: 134121
• Molecular Formular: C40H36F6N4O5
• Molecular Mass: 766.7280592
• Monoisotopic Mass: 766.25898959
• SMILES: c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3c2cccc3)NCc2ccc(cc2)CN1.C(C(=O)[O-])C(F)(F)F.C(C(=O)[O-])C(F)(F)F.O
• Canonical SMILES: c1cc2cc(c1)C[n+]1ccc(c3c1cccc3)NCc1ccc(CNc3cc[n+](C2)c2ccccc32)cc1.[O-]C(=O)CC(F)(F)F.[O-]C(=O)CC(F)(F)F.O
• InChI: InChI=1S/C34H28N4.2C3H3F3O2.H2O/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31;2*4-3(5,6)1-2(7)8;/h1-20H,21-24H2;2*1H2,(H,7,8);1H2/b35-31+,36-32+
• InChIKey: YROHEYZVNZITJN-DDVHGCDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^5,9λ^5,17,24-tetraazaheptacyclo[23.6.2.2^9,^1^6.2^1^9,^2^2.1^3,^7.0^1^0,^1^5.0^2^6,^3^1]octatriaconta-1(32),3(38),4,6,9(37),10(15),11,13,16(36),19,21,25(33),26(31),27,29,34-hexadecaene-1,9-bis(ylium) bis(3,3,3-trifluoropropanoate) hydrate
• IUPAC Traditional name: 1λ^5,9λ^5,17,24-tetraazaheptacyclo[23.6.2.2^9,^1^6.2^1^9,^2^2.1^3,^7.0^1^0,^1^5.0^2^6,^3^1]octatriaconta-1(32),3(38),4,6,9(37),10(15),11,13,16(36),19,21,25(33),26(31),27,29,34-hexadecaene-1,9-bis(ylium) bis(3,3,3-trifluoropropanoate) hydrate
• Synonyms: 6,12,19,20,25,26-hexahydro- 5,27:13,18:21,24-Trietheno-11,7-metheno-7H-dibenzo[b,m][1,5,12,16]tetraazacyclotricosine-5,13-diium ditrifluoroacetate hydrate; UCL 1684 ditrifluoroacetate hydrate

Database IDs

• CAS Number: 201147-19-5(anhydrous)
• PubChem SID: 24900684; 162228398
• PubChem CID: 16220081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4408772
• LogD (pH = 7.4): -2.4408772
• Log P: -2.4408772
• Molar Refractivity: 159.4904 cm^3
• Polarizability: 61.78757 Å^3
• Polar Surface Area: 31.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL
• Apperance: white to off-white

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - U8881

Biochem/physiol Actions
UCL 1684 ditrifluoroacetate hydrate is a potent non-peptide blocker of the apamin-sensitive Ca2+-activated K+ channel.