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33864-99-2 molecular structure
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[(dimethylamino)({[14,22,31-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride

ChemBase ID: 107367
Molecular Formular: C56H68Cl4CuN16S4
Molecular Mass: 1298.86432
Monoisotopic Mass: 1295.27457848
SMILES and InChIs

SMILES:
[Cl-].[Cl-].[Cl-].[Cl-].CN(C)C(=[N+](C)C)SCc1cc2c(cc1)c1N=C3N=C(N=c4c5cc(CSC(=[N+](C)C)N(C)C)ccc5c5=NC6=NC(=Nc2n1[Cu]n45)c1ccc(CSC(=[N+](C)C)N(C)C)cc61)c1cc(CSC(=[N+](C)C)N(C)C)ccc31
Canonical SMILES:
CN(C(=[N+](C)C)SCc1ccc2c(c1)c1N=C3N=C(c4c3ccc(c4)CSC(=[N+](C)C)N(C)C)N=c3n4[Cu]n1c2N=C1N=C(c2c1ccc(c2)CSC(=[N+](C)C)N(C)C)N=c4c1c3ccc(c1)CSC(=[N+](C)C)N(C)C)C.[Cl-].[Cl-].[Cl-].[Cl-]
InChI:
InChI=1S/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4
InChIKey:
KDXHLJMVLXJXCW-UHFFFAOYSA-J

Cite this record

CBID:107367 http://www.chembase.cn/molecule-107367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(dimethylamino)({[14,22,31-tris({[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
IUPAC Traditional name
[(dimethylamino)({[14,22,31-tris({[(dimethylamino)(dimethyliminio)methyl]sulfanyl}methyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaen-4-yl]methyl}sulfanyl)methylidene]dimethylazanium tetrachloride
Synonyms
ALCIAN BLUE
CAS Number
33864-99-2
EC Number
251-705-7
PubChem SID
162093235
PubChem CID
71299743

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05203450 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 10  H Donor
LogD (pH = 5.5) -2.0814974  LogD (pH = 7.4) -2.0814967 
Log P -2.0814967  Molar Refractivity 373.936 cm3
Polarizability 129.64282 Å3 Polar Surface Area 112.2 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:58-36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39-61 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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