Home > Compound List > Compound details
53213-88-0 molecular structure
click picture or here to close

3-heptyl-2-[3-(3-heptyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

ChemBase ID: 155957
Molecular Formular: C31H41IN2S2
Molecular Mass: 632.70511
Monoisotopic Mass: 632.17558932
SMILES and InChIs

SMILES:
CCCCCCC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CCCCCCC.[I-]
Canonical SMILES:
CCCCCCC[n+]1c(/C=C/C=c/2\sc3c(n2CCCCCCC)cccc3)sc2c1cccc2.[I-]
InChI:
InChI=1S/C31H41N2S2.HI/c1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;/h11-14,17-23H,3-10,15-16,24-25H2,1-2H3;1H/q+1;/p-1
InChIKey:
QJIIDBGAPSEKOV-UHFFFAOYSA-M

Cite this record

CBID:155957 http://www.chembase.cn/molecule-155957.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-heptyl-2-[3-(3-heptyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
IUPAC Traditional name
3-heptyl-2-[3-(3-heptyl-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
Synonyms
DiSC7(3)
3,3′-Diheptylthiacarbocyanine iodide
CAS Number
53213-88-0
MDL Number
MFCD01863007
PubChem SID
24863112
162250095
PubChem CID
71312244

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
37150 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.591672  LogD (pH = 7.4) 6.591672 
Log P 6.591672  Molar Refractivity 177.974 cm3
Polarizability 61.712765 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 562 nm; λem 575 nm in methanol 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
Grade
for fluorescence expand Show data source
Suitability
in accordance for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C31H41IN2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 37150 external link
Other Notes
Cyanine dye for measuring membrane potential1

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