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68379-02-2 molecular structure
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[4-(4-chlorophenyl)butyl]diethylheptylazanium

ChemBase ID: 126632
Molecular Formular: C21H37ClN+
Molecular Mass: 338.97818
Monoisotopic Mass: 338.26145287
SMILES and InChIs

SMILES:
Clc1ccc(cc1)CCCC[N+](CC)(CC)CCCCCCC
Canonical SMILES:
CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC
InChI:
InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChIKey:
WPSYTTKBGAZSCX-UHFFFAOYSA-N

Cite this record

CBID:126632 http://www.chembase.cn/molecule-126632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-chlorophenyl)butyl]diethylheptylazanium
IUPAC Traditional name
clofilium
Synonyms
Clofilium
CAS Number
68379-02-2
PubChem SID
162220962
PubChem CID
2798
CHEMBL
9484
Chemspider ID
2696
MeSH Name
clofilium
Unique Ingredient Identifier
847G178BMC
Wikipedia Title
Clofilium

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.90537  LogD (pH = 7.4) 2.90537 
Log P 2.90537  Molar Refractivity 116.4499 cm3
Polarizability 41.23656 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 13  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

INTERNET

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