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522-51-0 molecular structure
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4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium dichloride

ChemBase ID: 138826
Molecular Formular: C30H40Cl2N4
Molecular Mass: 527.5714
Monoisotopic Mass: 526.26300266
SMILES and InChIs

SMILES:
Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]1c(cc(c2c1cccc2)N)C)N.[Cl-].[Cl-]
Canonical SMILES:
Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N.[Cl-].[Cl-]
InChI:
InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H
InChIKey:
LTNZEXKYNRNOGT-UHFFFAOYSA-N

Cite this record

CBID:138826 http://www.chembase.cn/molecule-138826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium dichloride
IUPAC Traditional name
dequadin dichloride
Synonyms
1,1′-Decamethylenebis(4-aminoquinaldinium) dichloride
Dequalinium chloride
Dequalinium Chloride
CAS Number
522-51-0
EC Number
208-330-9
MDL Number
MFCD00063502
PubChem SID
162233077
PubChem CID
10649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 146.9982 cm3 Polarizability 57.891495 Å3
Polar Surface Area 59.8 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) -3.5914354 
LogD (pH = 7.4) -3.5914347  Log P -3.5914347 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
≥300 °C(lit.) expand Show data source
RTECS
VA0700000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Target
PKC expand Show data source
Purity
90% expand Show data source
Salt Data
Chloride expand Show data source
Empirical Formula (Hill Notation)
C30H40Cl2N4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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