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115970-66-6 molecular structure
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sodium 2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium

ChemBase ID: 144700
Molecular Formular: C38H46ClN2NaO6S2
Molecular Mass: 749.35441
Monoisotopic Mass: 748.23835116
SMILES and InChIs

SMILES:
CC1(c2ccccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3ccccc3N2CCCCS(=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)cccc2)/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2.[Na+]
InChI:
InChI=1S/C38H47ClN2O6S2.Na/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47;/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChIKey:
QQIQAVJARACLHE-UHFFFAOYSA-M

Cite this record

CBID:144700 http://www.chembase.cn/molecule-144700.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-[3,3-dimethyl-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium
IUPAC Traditional name
sodium 2-[2-(2-chloro-3-{2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium
Synonyms
IR-783
2-[2-[2-Chloro-3-[2-[1,3-dihydro-3,3-dimethyl-1-(4-sulfobutyl)-2H-indol-2-ylidene]-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium hydroxide, inner salt sodium salt
2-[2-[2-氯-3-[2-[1,3-二氢-3,3-二甲基-1-(4-磺酸丁基)-2H-吲哚-2-亚基]-亚乙基]-1-环己烯-1-基]-乙烯基]-3,3-二甲基-1-(4-磺酸丁基)-3H-吲哚鎓氢氧化物内盐 钠盐
CAS Number
115970-66-6
MDL Number
MFCD03427057
PubChem SID
24878673
162238912
PubChem CID
71311115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
543292 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.0247761  H Acceptors
H Donor LogD (pH = 5.5) 3.6414125 
LogD (pH = 7.4) 3.6312647  Log P 4.803701 
Molar Refractivity 212.0617 cm3 Polarizability 77.59652 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
209-212 °C(lit.) expand Show data source
Absorption Wavelength
λmax 782 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)
C38H46ClN2NaO6S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 543292 external link
Features and Benefits
Water 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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