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12225-39-7 molecular structure
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4,14,22-trisodium 32-({5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(sodiooxy)sulfonyl]phenyl}sulfamoyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-4,14,22-trisulfonate

ChemBase ID: 137249
Molecular Formular: C41H25ClCuN14Na4O14S5
Molecular Mass: 1289.00568
Monoisotopic Mass: 1286.88534885
SMILES and InChIs

SMILES:
c1cc(c(cc1Nc1nc(nc(n1)Cl)N)NS(=O)(=O)c1ccc2c(c1)c1Nc3c4cc(ccc4c4n3[Cu]n3c(c5ccc(cc5c3Nc3[nH]c(N4)c4c3cc(cc4)S(=O)(=O)O[Na])S(=O)(=O)O[Na])Nc2[nH]1)S(=O)(=O)O[Na])S(=O)(=O)O[Na]
Canonical SMILES:
[Na]OS(=O)(=O)c1ccc2c(c1)c1Nc3[nH]c(c4c3cc(cc4)S(=O)(=O)Nc3cc(ccc3S(=O)(=O)O[Na])Nc3nc(N)nc(n3)Cl)Nc3n4[Cu]n1c2Nc1[nH]c(c2c1ccc(c2)S(=O)(=O)O[Na])Nc4c1c3ccc(c1)S(=O)(=O)O[Na]
InChI:
InChI=1S/C41H29ClN14O14S5.Cu.4Na/c42-39-53-40(43)55-41(54-39)44-16-1-10-30(75(68,69)70)29(11-16)56-71(57,58)17-2-6-21-25(12-17)35-47-31(21)45-32-23-8-4-19(73(62,63)64)14-27(23)37(49-32)52-38-28-15-20(74(65,66)67)5-9-24(28)34(50-38)46-33-22-7-3-18(72(59,60)61)13-26(22)36(48-33)51-35;;;;;/h1-15,45-47,50-52,56H,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H3,43,44,53,54,55);;;;;/q-2;+2;4*+1/p-4
InChIKey:
YXZRCLVVNRLPTP-UHFFFAOYSA-J

Cite this record

CBID:137249 http://www.chembase.cn/molecule-137249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,14,22-trisodium 32-({5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[(sodiooxy)sulfonyl]phenyl}sulfamoyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-4,14,22-trisulfonate
IUPAC Traditional name
4,14,22-trisodium 32-({5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(sodiooxysulfonyl)phenyl}sulfamoyl)-9,18,27,36,37,39,40,41-octaaza-38-cupradecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-4,14,22-trisulfonate
Synonyms
Turquoise Blue
Reactive Blue 15
CAS Number
12225-39-7
EC Number
235-429-4
PubChem SID
162231514
PubChem CID
71310039
Color Index Number
74459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
306479 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5835934  H Acceptors 15 
H Donor LogD (pH = 5.5) 7.029196 
LogD (pH = 7.4) 6.3509665  Log P 7.0613 
Molar Refractivity 261.05 cm3 Polarizability 118.63082 Å3
Polar Surface Area 400.97 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
675 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, 35% expand Show data source
Empirical Formula (Hill Notation)
C41H19ClCuN14Na4O14S5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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