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172616-80-7 molecular structure
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sodium 2-[2-(2-chloro-3-{2-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium

ChemBase ID: 150703
Molecular Formular: C46H50ClN2NaO6S2
Molecular Mass: 849.47177
Monoisotopic Mass: 848.26965129
SMILES and InChIs

SMILES:
CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3c4ccccc4ccc3N2CCCCS(=O)(=O)[O-])(C)C)/CCC1)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
Canonical SMILES:
ClC1=C(CCC/C/1=C/C=C/1\N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2.[Na+]
InChI:
InChI=1S/C46H51ClN2O6S2.Na/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);/q;+1/p-1
InChIKey:
RANIQVAJHXBIAY-UHFFFAOYSA-M

Cite this record

CBID:150703 http://www.chembase.cn/molecule-150703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-[2-(2-chloro-3-{2-[1,1-dimethyl-3-(4-sulfonatobutyl)-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
IUPAC Traditional name
sodium 2-[2-(2-chloro-3-{2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium
Synonyms
2-[2-[2-Chloro-3-[[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benzo[e]indol-2-ylidene]-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1-dimethyl-3-(4-sulfobutyl)-1H-benzo[e]indolium hydroxide inner salt, sodium salt
New Indocyanine Green
IR-820
2-[2-[2-氯-3-[[1,3-二氢-1,1-二甲基-3-(4-磺酸丁基)-2H-苯并[e]吲哚-2-亚基]-亚乙基]-1-环己烯-1-基]-乙烯基]-1,1-二甲基-3-(4-磺酸丁基)-1H-苯并[e]吲哚鎓氢氧化物 内盐,钠盐
新吲哚菁绿
CAS Number
172616-80-7
MDL Number
MFCD04038859
PubChem SID
24878680
162244864
PubChem CID
71311481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
543365 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.9357079  H Acceptors
H Donor LogD (pH = 5.5) 5.6221337 
LogD (pH = 7.4) 5.610241  Log P 6.758105 
Molar Refractivity 244.9621 cm3 Polarizability 92.60082 Å3
Polar Surface Area 120.65 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Absorption Wavelength
λmax 820 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, 80% expand Show data source
Empirical Formula (Hill Notation)
C46H50ClN2NaO6S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 543365 external link
Application
laser and near-IR dye
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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