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2185-86-6 molecular structure
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4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride

ChemBase ID: 105056
Molecular Formular: C29H32ClN3
Molecular Mass: 458.03748
Monoisotopic Mass: 457.22847572
SMILES and InChIs

SMILES:
CCNc1ccc(c2ccccc12)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.[Cl-]
Canonical SMILES:
CCNc1ccc(c2c1cccc2)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C.[Cl-]
InChI:
InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H
InChIKey:
JEVGKYBUANQAKG-UHFFFAOYSA-N

Cite this record

CBID:105056 http://www.chembase.cn/molecule-105056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
IUPAC Traditional name
4-{[4-(dimethylamino)phenyl][4-(ethylamino)naphthalen-1-yl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride
Synonyms
VICTORIA BLUE R
Basic Blue 11
Victoria Blue R
CAS Number
2185-86-6
EC Number
218-572-7
MDL Number
MFCD00011876
PubChem SID
162093580
24854026
PubChem CID
16599
Color Index Number
44040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0420554  LogD (pH = 7.4) 2.105684 
Log P 2.1065302  Molar Refractivity 162.9679 cm3
Polarizability 53.477863 Å3 Polar Surface Area 18.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
238°C expand Show data source
Absorption Wavelength
λmax 615 nm expand Show data source
RTECS
PA0780300 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
Dye Content ~70% expand Show data source
Compostion
Dye content, 80% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C29H32ClN3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158292 external link
C.I. 44040
(Basic Blue 11)
Dye content: ∼ 70%
Sigma Aldrich - 234176 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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