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605-91-4 molecular structure
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1-ethyl-2-[(1E)-3-[(2Z)-1-ethyl-1,2-dihydroquinolin-2-ylidene]prop-1-en-1-yl]quinolin-1-ium iodide

ChemBase ID: 147229
Molecular Formular: C25H25IN2
Molecular Mass: 480.38387
Monoisotopic Mass: 480.10624681
SMILES and InChIs

SMILES:
CC[n+]1c(ccc2c1cccc2)/C=C/C=c\1/ccc2ccccc2n1CC.[I-]
Canonical SMILES:
CC[n+]1c(/C=C/C=c\2/ccc3c(n2CC)cccc3)ccc2c1cccc2.[I-]
InChI:
InChI=1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey:
QWYZFXLSWMXLDM-UHFFFAOYSA-M

Cite this record

CBID:147229 http://www.chembase.cn/molecule-147229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-2-[(1E)-3-[(2Z)-1-ethyl-1,2-dihydroquinolin-2-ylidene]prop-1-en-1-yl]quinolin-1-ium iodide
IUPAC Traditional name
1-ethyl-2-[(1E)-3-[(2Z)-1-ethylquinolin-2-ylidene]prop-1-en-1-yl]quinolin-1-ium iodide
Synonyms
Pinacyanol iodide
Quinaldine blue
1,1′-Diethyl-2,2′-carbocyanine iodide
CAS Number
605-91-4
EC Number
210-099-4
MDL Number
MFCD00011975
Beilstein Number
4117070
PubChem SID
24850168
162241420
PubChem CID
5709754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
166510 external link Add to cart Please log in.
Data Source Data ID
PubChem 5709754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1321507  LogD (pH = 7.4) 1.1322566 
Log P 1.132258  Molar Refractivity 119.8354 cm3
Polarizability 45.168507 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
295 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 614 nm expand Show data source
RTECS
VC3676870 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C25H25IN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 166510 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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