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523-42-2 molecular structure
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1-(3-methylbutyl)-4-{[1-(3-methylbutyl)-1,4-dihydroquinolin-4-ylidene]methyl}quinolin-1-ium iodide

ChemBase ID: 110670
Molecular Formular: C29H35IN2
Molecular Mass: 538.50607
Monoisotopic Mass: 538.18449713
SMILES and InChIs

SMILES:
[I-].CC(C)CCn1cc/c(=C\c2cc[n+](CCC(C)C)c3c2cccc3)/c2c1cccc2
Canonical SMILES:
CC(CCn1cc/c(=C\c2cc[n+](c3c2cccc3)CCC(C)C)/c2c1cccc2)C.[I-]
InChI:
InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1
InChIKey:
QGKMIGUHVLGJBR-UHFFFAOYSA-M

Cite this record

CBID:110670 http://www.chembase.cn/molecule-110670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylbutyl)-4-{[1-(3-methylbutyl)-1,4-dihydroquinolin-4-ylidene]methyl}quinolin-1-ium iodide
IUPAC Traditional name
1-(3-methylbutyl)-4-{[1-(3-methylbutyl)quinolin-4-ylidene]methyl}quinolin-1-ium iodide
Synonyms
CYANIN RED
CAS Number
523-42-2
PubChem SID
162097004
PubChem CID
6436083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215891 external link Add to cart Please log in.
Data Source Data ID
PubChem 6436083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3385553  LogD (pH = 7.4) 3.3386436 
Log P 3.3386447  Molar Refractivity 135.7555 cm3
Polarizability 52.776905 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215891 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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