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4208-80-4 molecular structure
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2-{2-[(2,4-dimethoxyphenyl)amino]ethenyl}-1,3,3-trimethyl-3H-indol-1-ium chloride

ChemBase ID: 103710
Molecular Formular: C21H25ClN2O2
Molecular Mass: 372.8884
Monoisotopic Mass: 372.16045573
SMILES and InChIs

SMILES:
[Cl-].COc1cc(OC)c(N/C=C/C2=[N+](C)c3c(cccc3)C2(C)C)cc1
Canonical SMILES:
COc1ccc(c(c1)OC)N/C=C/C1=[N+](C)c2c(C1(C)C)cccc2.[Cl-]
InChI:
InChI=1S/C21H24N2O2.ClH/c1-21(2)16-8-6-7-9-18(16)23(3)20(21)12-13-22-17-11-10-15(24-4)14-19(17)25-5;/h6-14H,1-5H3;1H
InChIKey:
QAMCXJOYXRSXDU-UHFFFAOYSA-N

Cite this record

CBID:103710 http://www.chembase.cn/molecule-103710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(2,4-dimethoxyphenyl)amino]ethenyl}-1,3,3-trimethyl-3H-indol-1-ium chloride
IUPAC Traditional name
2-{2-[(2,4-dimethoxyphenyl)amino]ethenyl}-1,3,3-trimethylindol-1-ium chloride
Synonyms
C.I. 48055
BASIC YELLOW 11
CAS Number
4208-80-4
EC Number
224-132-5
PubChem SID
162103099
PubChem CID
6436295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152632 external link Add to cart Please log in.
Data Source Data ID
PubChem 6436295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.814587  H Acceptors
H Donor LogD (pH = 5.5) 1.053727 
LogD (pH = 7.4) 1.0537276  Log P 1.0537276 
Molar Refractivity 114.3195 cm3 Polarizability 38.999493 Å3
Polar Surface Area 33.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180°C (Decomposes) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
UL7175000 expand Show data source
MSDS Link
Download expand Show data source
Purity
Dye Content ~40% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152632 external link
C.I. 48055
Dye content: ~ 40%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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