potassium (2s,6s,7s,13s,24s,30s,31s,39s,40s,49s)-1,3,5,8,10,12,14,16,18,20,23,25,27,29,32,34,36,38,41,43-icosaazahexadecacyclo[10.9.23.13,25.15,8.110,13.114,38.123,32.129,41.02,24.06,20.07,18.027,31.030,34.036,40.039,43.016,49]pentacontane-11,15,19,22,28,33,37,42,48,50-decone hydrate chloride hydrochloride

• ChemBase ID: 144723
• Molecular Formular: C30H33Cl2KN20O11
• Molecular Mass: 959.71472
• Monoisotopic Mass: 958.16517902
• SMILES: C1N2C(=O)N3[C@@H]4[C@H]2N2C(=O)N4CN4[C@@H]5N(C3)C(=O)N3[C@H]5N(C4=O)CN4C(=O)N5CN6[C@H]7N(C(=O)N8[C@H]7N(C6=O)CN6C(=O)N(C2)[C@@H]2[C@H]6N(C8)C(=O)N12)CN1[C@@H]5[C@@H]4N(C1=O)C3.O.Cl.[Cl-].[K+]
• Canonical SMILES: O=C1N2CN3C(=O)N4[C@H]5[C@@H]3N3CN6[C@H]2[C@H]2N1CN1C(=O)N7[C@@H]8[C@H]1N(CN2C6=O)C(=O)N8CN1[C@H]2N(C7)C(=O)N6[C@H]2N(C1=O)CN1[C@H]2[C@H](N(C4)C(=O)N2C6)N(CN5C3=O)C1=O.O.Cl.[Cl-].[K+]
• InChI: InChI=1S/C30H30N20O10.2ClH.K.H2O/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53;;;;/h11-20H,1-10H2;2*1H;;1H2/q;;;+1;/p-1/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+
• InChIKey: VIWLZIOPOSWHFW-DVJLYPCZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2s,6s,7s,13s,24s,30s,31s,39s,40s,49s)-1,3,5,8,10,12,14,16,18,20,23,25,27,29,32,34,36,38,41,43-icosaazahexadecacyclo[10.9.23.1^3,^2^5.1^5,^8.1^1^0,^1^3.1^1^4,^3^8.1^2^3,^3^2.1^2^9,^4^1.0^2,^2^4.0^6,^2^0.0^7,^1^8.0^2^7,^3^1.0^3^0,^3^4.0^3^6,^4^0.0^3^9,^4^3.0^1^6,^4^9]pentacontane-11,15,19,22,28,33,37,42,48,50-decone hydrate chloride hydrochloride
• IUPAC Traditional name: potassium cucurbit[5]uril hydrate chloride hydrochloride
• Synonyms: Cucurbit[5]uril hydrate; 葫芦[5]脲

Database IDs

• MDL Number: MFCD03456499
• PubChem SID: 162238935
• PubChem CID: 71311117

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -4.6196294
• LogD (pH = 7.4): -4.6196294
• Log P: -4.6196294
• Molar Refractivity: 173.54 cm^3
• Polarizability: 69.024185 Å^3
• Polar Surface Area: 235.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: aqueous acid: soluble; saline: soluble; sugar solution: soluble
• Optical Rotation: [α]20/D -24°, c = 1 in H2O

Safety Information

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

Product Information

• Contains: acid of crystalization
• Linear Formula: C30H30N20O10 · xH2O · xKCl · xHCl

DETAILS

Sigma Aldrich - 545198

Application
Host material for supramolecular chemistry.
Features and Benefits
Biologically inert; biocompatible
Other Notes
May contain ca.20% water. Contains acid of crystallization.
Packaging
100 mg in glass bottle