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23178-67-8 molecular structure
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1,3,3-trimethyl-2-(7-{1,3,3-trimethyl-1H,2H,3H-benzo[g]indol-2-ylidene}hepta-1,3,5-trien-1-yl)-3H-benzo[g]indol-1-ium perchlorate

ChemBase ID: 140044
Molecular Formular: C37H37ClN2O4
Molecular Mass: 609.15368
Monoisotopic Mass: 608.24418535
SMILES and InChIs

SMILES:
CC1(c2ccc3ccccc3c2[N+](=C1/C=C/C=C/C=C/C=C\1/C(c2ccc3ccccc3c2N1C)(C)C)C)C.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CN1c2c3ccccc3ccc2C(/C/1=C/C=C/C=C/C=C/C1=[N+](C)c2c(C1(C)C)ccc1c2cccc1)(C)C
InChI:
InChI=1S/C37H37N2.ClHO4/c1-36(2)30-24-22-26-16-12-14-18-28(26)34(30)38(5)32(36)20-10-8-7-9-11-21-33-37(3,4)31-25-23-27-17-13-15-19-29(27)35(31)39(33)6;2-1(3,4)5/h7-25H,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
RPNNJVODIWTCJW-UHFFFAOYSA-M

Cite this record

CBID:140044 http://www.chembase.cn/molecule-140044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,3-trimethyl-2-(7-{1,3,3-trimethyl-1H,2H,3H-benzo[g]indol-2-ylidene}hepta-1,3,5-trien-1-yl)-3H-benzo[g]indol-1-ium perchlorate
IUPAC Traditional name
1,3,3-trimethyl-2-(7-{1,3,3-trimethylbenzo[g]indol-2-ylidene}hepta-1,3,5-trien-1-yl)benzo[g]indol-1-ium perchlorate
Synonyms
1,1′,3,3,3′,3′-4,4′,5,5′-di-benzo-2,2′-indotricarbocyanine perchlorate
HDITC perchlorate
IR-780 perchlorate
CAS Number
23178-67-8
EC Number
245-474-1
MDL Number
MFCD00191908
PubChem SID
162234289
24880857
PubChem CID
71310371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
576409 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.063128  LogD (pH = 7.4) 6.0633273 
Log P 6.06333  Molar Refractivity 182.7339 cm3
Polarizability 66.3134 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)
Solubility
H2O: soluble expand Show data source
Melting Point
190.6 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 781 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
36/38-43 expand Show data source
Safety Statements
24/25-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Compostion
Dye content, 99% expand Show data source
Empirical Formula (Hill Notation)
C37H37ClN2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 576409 external link
Application
Water soluble, laser and near-IR dye
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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