Home > Compound List > Compound details
130549-56-3 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:158074 http://www.chembase.cn/molecule-158074.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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[15.2.1.12,5.17,10.112,15]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[15.2.1.12,5.17,10.112,15]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
CAS Number
130549-56-3
MDL Number
MFCD00213827
PubChem SID
24886429
162252210
PubChem CID
16218447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
72590 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 11  H Donor
LogD (pH = 5.5) 14.122215  LogD (pH = 7.4) 17.221897 
Log P 18.634151  Molar Refractivity 464.4991 cm3
Polarizability 180.86818 Å3 Polar Surface Area 233.21 Å2
Rotatable Bonds 46  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C102H117ClCoN5O19 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 72590 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore for nitrite-selective liquid membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle