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63149-24-6 molecular structure
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1,1,2-trimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium

ChemBase ID: 142336
Molecular Formular: C19H23NO3S
Molecular Mass: 345.45582
Monoisotopic Mass: 345.1398646
SMILES and InChIs

SMILES:
CC1=[N+](c2ccc3ccccc3c2C1(C)C)CCCCS(=O)(=O)[O-]
Canonical SMILES:
CC1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2
InChI:
InChI=1S/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKey:
GJCURKVOCXJAIV-UHFFFAOYSA-N

Cite this record

CBID:142336 http://www.chembase.cn/molecule-142336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2-trimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium
IUPAC Traditional name
1,1,2-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium
Synonyms
1,1,2-Trimethyl-3-(4-sulfobutyl)-1H-benz[e]indolium hydroxide, inner salt
1-(4-Sulfobutyl)-2,3,3-trimethyl-4,5-benzindolium, inner salt
1,1,2-Trimethyl-3-(4-sulfobutyl)benz[e]indolium, inner salt
1,1,2-三甲基-3-(4-磺酸丁基)-1H-苯并[e]吲哚鎓氢氧化物, 内盐
1-(4-硫代丁基)-2,3,3-三甲基-4,5-苯并吲哚, 内盐
1,1,2-三甲基-3-(4-硫代丁基)苯并[e]吲哚鎓 内盐
CAS Number
63149-24-6
EC Number
263-961-7
MDL Number
MFCD02690163
PubChem SID
162236566
24883475
PubChem CID
113092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
646679 external link Add to cart Please log in.
Data Source Data ID
PubChem 113092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.7051141  H Acceptors
H Donor LogD (pH = 5.5) 2.3795786 
LogD (pH = 7.4) 2.3795788  Log P 0.35597757 
Molar Refractivity 106.302 cm3 Polarizability 39.154972 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
245-258 °C 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)
C19H23NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 646679 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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