cyanocobaltylium 2-phenylethyl 3-[(1R,3R,4R,8S,13S,14S,18S,19S)-1,4,6,9,9,14,16,19-octamethyl-3,14,19-tris[2-oxo-2-(2-phenylethoxy)ethyl]-8,13,18-tris[3-oxo-3-(2-phenylethoxy)propyl]-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-4-yl]propanoate hydrate perchlorate

• ChemBase ID: 158074
• Molecular Formular: C102H118ClCoN5O19
• Molecular Mass: 1812.43662
• Monoisotopic Mass: 1810.74414926
• SMILES: C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)OCCc4ccccc4)CC(=O)OCCc4ccccc4)[C@]4([C@@]([C@@H](C1=N4)CCC(=O)OCCc1ccccc1)(C)CC(=O)OCCc1ccccc1)C)/C)/[C@H](C3(C)C)CCC(=O)OCCc1ccccc1)/N2)CCC(=O)OCCc1ccccc1)(C)CC(=O)OCCc1ccccc1.C(#N)[Co+].O.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.O=C(CC[C@@H]1C2=N[C@@]([C@@]1(C)CC(=O)OCCc1ccccc1)(C)C1N=C([C@]([C@H]1CC(=O)OCCc1ccccc1)(C)CCC(=O)OCCc1ccccc1)/C(=C/1\N=C(/C=C/3\N/C(=C\2/C)/[C@@](C)(CC(=O)OCCc2ccccc2)[C@@H]3CCC(=O)OCCc2ccccc2)C([C@@H]1CCC(=O)OCCc1ccccc1)(C)C)/C)OCCc1ccccc1.N#C[Co+].O
• InChI: InChI=1S/C101H116N4O14.CN.ClHO4.Co.H2O/c1-70-92-80(45-48-86(107)114-60-52-73-32-18-10-19-33-73)97(3,4)84(103-92)67-83-79(44-47-85(106)113-59-51-72-30-16-9-17-31-72)99(6,68-90(111)118-64-56-77-40-26-14-27-41-77)95(102-83)71(2)93-81(46-49-87(108)115-61-53-74-34-20-11-21-35-74)100(7,69-91(112)119-65-57-78-42-28-15-29-43-78)101(8,105-93)96-82(66-89(110)117-63-55-76-38-24-13-25-39-76)98(5,94(70)104-96)58-50-88(109)116-62-54-75-36-22-12-23-37-75;1-2;2-1(3,4)5;;/h9-43,67,79-82,96,102H,44-66,68-69H2,1-8H3;;(H,2,3,4,5);;1H2/q;;;+1;/p-1/t79-,80-,81-,82+,96?,98-,99+,100+,101+;;;;/m1..../s1
• InChIKey: QRDDGUVPZIMYBN-CVDUGNFHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: cyanocobaltylium 2-phenylethyl 3-[(1R,3R,4R,8S,13S,14S,18S,19S)-1,4,6,9,9,14,16,19-octamethyl-3,14,19-tris[2-oxo-2-(2-phenylethoxy)ethyl]-8,13,18-tris[3-oxo-3-(2-phenylethoxy)propyl]-20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-4-yl]propanoate hydrate perchlorate
• IUPAC Traditional name: cyanocobaltylium 2-phenylethyl 3-[(1R,3R,4R,8S,13S,14S,18S,19S)-1,4,6,9,9,14,16,19-octamethyl-3,14,19-tris[2-oxo-2-(2-phenylethoxy)ethyl]-8,13,18-tris[3-oxo-3-(2-phenylethoxy)propyl]-20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-4-yl]propanoate hydrate perchlorate
• Synonyms: Cyanoaqua-cobyrinic acid heptakis(2-phenylethyl ester); Nitrite ionophore I; 氰基水-钴啉酸七(2-苯基乙酯); 亚硝酸根离子载体 I

Database IDs

• CAS Number: 130549-56-3
• MDL Number: MFCD00213827
• PubChem SID: 24886429; 162252210
• PubChem CID: 16218447

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 14.122215
• LogD (pH = 7.4): 17.221897
• Log P: 18.634151
• Molar Refractivity: 464.4991 cm^3
• Polarizability: 180.86818 Å^3
• Polar Surface Area: 233.21 Å^2
• Rotatable Bonds: 46
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C102H117ClCoN5O19

DETAILS

Sigma Aldrich - 72590

General description
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Other Notes
Ionophore for nitrite-selective liquid membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH