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7701-62-4 molecular structure
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4,5,6,7-tetrachloro-2-methyl-2-[2-(trimethylazaniumyl)ethyl]-2,3-dihydro-1H-isoindol-2-ium dichloride

ChemBase ID: 126514
Molecular Formular: C14H20Cl6N2
Molecular Mass: 429.04
Monoisotopic Mass: 425.97576473
SMILES and InChIs

SMILES:
[Cl-].[Cl-].Clc1c2c(c(Cl)c(Cl)c1Cl)C[N+](C2)(C)CC[N+](C)(C)C
Canonical SMILES:
Clc1c2C[N+](Cc2c(c(c1Cl)Cl)Cl)(C)CC[N+](C)(C)C.[Cl-].[Cl-]
InChI:
InChI=1S/C14H20Cl4N2.2ClH/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15;;/h5-8H2,1-4H3;2*1H/q+2;;/p-2
InChIKey:
DXXUGBPKQDTBQW-UHFFFAOYSA-L

Cite this record

CBID:126514 http://www.chembase.cn/molecule-126514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrachloro-2-methyl-2-[2-(trimethylazaniumyl)ethyl]-2,3-dihydro-1H-isoindol-2-ium dichloride
IUPAC Traditional name
chlorisondamine dichloride
Synonyms
Chlorisondamine
CAS Number
7701-62-4
PubChem SID
162220847
PubChem CID
6243
6244
Chemspider ID
6008
Unique Ingredient Identifier
JD3M24F66I
Wikipedia Title
Chlorisondamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.703266  H Acceptors
H Donor LogD (pH = 5.5) -4.22398 
LogD (pH = 7.4) -4.2239795  Log P -4.22398 
Molar Refractivity 112.2208 cm3 Polarizability 34.897785 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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