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199444-11-6 molecular structure
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2-(2-{2-chloro-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium chloride

ChemBase ID: 144691
Molecular Formular: C32H36Cl2N2
Molecular Mass: 519.54764
Monoisotopic Mass: 518.22555452
SMILES and InChIs

SMILES:
CC1(c2ccccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3ccccc3N2C)(C)C)/CCC1)Cl)C)C.[Cl-]
Canonical SMILES:
ClC1=C(CCC/C/1=C/C=C/1\N(C)c2c(C1(C)C)cccc2)/C=C/C1=[N+](C)c2c(C1(C)C)cccc2.[Cl-]
InChI:
InChI=1S/C32H36ClN2.ClH/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;/h7-10,14-21H,11-13H2,1-6H3;1H/q+1;/p-1
InChIKey:
BPSIJFMUSNMMAL-UHFFFAOYSA-M

Cite this record

CBID:144691 http://www.chembase.cn/molecule-144691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{2-chloro-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium chloride
IUPAC Traditional name
2-(2-{2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-1,3,3-trimethylindol-1-ium chloride
Synonyms
2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,3,3-trimethyl-3H-indolium chloride
IR-775 chloride
2-[2-[2-氯-3-[2-(1,3-二氢-1,3,3-三甲基-2H-吲哚-2-亚基)-亚乙基]-1-环己烯-1-基]-乙烯基]-1,3,3-三甲基-3H-吲哚鎓氯化物
IR-775 氯化物
CAS Number
199444-11-6
MDL Number
MFCD03427067
PubChem SID
162238903
24878794
PubChem CID
71311114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
544914 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.788591  LogD (pH = 7.4) 4.7887034 
Log P 4.788705  Molar Refractivity 165.9125 cm3
Polarizability 57.605984 Å3 Polar Surface Area 6.25 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
208-215 °C(lit.) expand Show data source
Absorption Wavelength
λmax 775 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Compostion
Dye content, ~90% expand Show data source
Empirical Formula (Hill Notation)
C32H36Cl2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 544914 external link
Features and Benefits
Solvent soluble, laser and near-IR dye
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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