Home > Compound List > Compound details
82988-08-7 molecular structure
click picture or here to close

2-[(3-{2-[4-(dimethylamino)phenyl]ethenyl}-5,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate

ChemBase ID: 147062
Molecular Formular: C27H31ClN2O4S
Molecular Mass: 515.06404
Monoisotopic Mass: 514.16930616
SMILES and InChIs

SMILES:
CC1(CC(=C/C(=C/c2[n+](c3ccccc3s2)C)/C1)/C=C/c1ccc(cc1)N(C)C)C.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CN(c1ccc(cc1)/C=C/C1=C/C(=C/c2sc3c([n+]2C)cccc3)/CC(C1)(C)C)C
InChI:
InChI=1S/C27H31N2S.ClHO4/c1-27(2)18-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(19-27)17-26-29(5)24-8-6-7-9-25(24)30-26;2-1(3,4)5/h6-17H,18-19H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
ZVJQLQFMYXZEDW-UHFFFAOYSA-M

Cite this record

CBID:147062 http://www.chembase.cn/molecule-147062.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-{2-[4-(dimethylamino)phenyl]ethenyl}-5,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
IUPAC Traditional name
2-[(3-{2-[4-(dimethylamino)phenyl]ethenyl}-5,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
Synonyms
2-([3-(2-[4-(Dimethylamino)phenyl]ethenyl)-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl)-3-methylbenzothiazolium perchlorate
2-[[3-[2-[4-(Dimethylamino)phenyl]ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-3-methylbenzothiazolium perchlorate
Styryl 9M
2-([3-(2-[4-(二甲基氨基)苯基]乙烯基)-5,5-二甲基-2-环己烯-1-亚基]甲基)-3-甲基苯并噻唑 高氯酸盐
2-[[3-[2-[4-(二甲基氨基)苯基]乙烯基]-5,5-二甲基-2-环己烯-1-亚基]甲基]-3-甲基苯并噻唑高氯酸盐
苯乙烯 9M
CAS Number
82988-08-7
MDL Number
MFCD00192453
PubChem SID
162241254
24866115
PubChem CID
16212707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
417025 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.42591  LogD (pH = 7.4) 2.5059717 
Log P 2.5070941  Molar Refractivity 143.3963 cm3
Polarizability 51.145653 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
250 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 584 nm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Compostion
Dye content, ~98% expand Show data source
Empirical Formula (Hill Notation)
C27H31ClN2O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 417025 external link
Application
Suitable as a laser dye
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle