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4569-88-4 molecular structure
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3-amino-7-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2,8-dimethyl-5-phenyl-5λ5,10-phenazin-5-ylium chloride

ChemBase ID: 137612
Molecular Formular: C30H24ClN5O
Molecular Mass: 505.99746
Monoisotopic Mass: 505.16693809
SMILES and InChIs

SMILES:
Cc1cc2c(cc1N)[n+](c1cc(c(cc1n2)C)/N=N/c1c2ccccc2ccc1O)c1ccccc1.[Cl-]
Canonical SMILES:
Cc1cc2nc3cc(C)c(cc3[n+](c2cc1/N=N/c1c(O)ccc2c1cccc2)c1ccccc1)N.[Cl-]
InChI:
InChI=1S/C30H23N5O.ClH/c1-18-14-25-27(16-23(18)31)35(21-9-4-3-5-10-21)28-17-24(19(2)15-26(28)32-25)33-34-30-22-11-7-6-8-20(22)12-13-29(30)36;/h3-17H,1-2H3,(H2,31,33,36);1H
InChIKey:
SCMDRBZEIUMBBQ-UHFFFAOYSA-N

Cite this record

CBID:137612 http://www.chembase.cn/molecule-137612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-7-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2,8-dimethyl-5-phenyl-5λ5,10-phenazin-5-ylium chloride
IUPAC Traditional name
3-amino-7-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2,8-dimethyl-5-phenyl-5λ5,10-phenazin-5-ylium chloride
Synonyms
Basic Blue 16
Indoine Blue
健那蓝
吲哚因蓝
CAS Number
4569-88-4
EC Number
224-951-8
MDL Number
MFCD00011924
PubChem SID
162231874
24851979
PubChem CID
9575841
Color Index Number
12210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
200816 external link Add to cart Please log in.
Data Source Data ID
PubChem 9575841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.834452  H Acceptors
H Donor LogD (pH = 5.5) 4.733126 
LogD (pH = 7.4) 4.7359195  Log P 4.7334094 
Molar Refractivity 157.4408 cm3 Polarizability 58.285183 Å3
Polar Surface Area 87.74 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 589 nm expand Show data source
RTECS
SG1608000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Compostion
Dye content, 70% expand Show data source
Empirical Formula (Hill Notation)
C30H24ClN5O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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