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2019-42-3 molecular structure
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4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium diiodide

ChemBase ID: 138872
Molecular Formular: C30H40I2N4
Molecular Mass: 710.47434
Monoisotopic Mass: 710.1342433
SMILES and InChIs

SMILES:
Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]1c(cc(c2c1cccc2)N)C)N.[I-].[I-]
Canonical SMILES:
Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N.[I-].[I-]
InChI:
InChI=1S/C30H38N4.2HI/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:
BTXPITUAZUILEM-UHFFFAOYSA-N

Cite this record

CBID:138872 http://www.chembase.cn/molecule-138872.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 diiodide
IUPAC Traditional name
dequadin diiodide
Synonyms
1,1′-Decamethylenebis(4-aminoquinaldinium iodide)
Dequalinium iodide
1,1′-癸撑双(4-氨基碘化喹哪啶)
地喹碘铵
CAS Number
2019-42-3
EC Number
217-964-5
MDL Number
MFCD00191973
PubChem SID
162233123
24864852
PubChem CID
121295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
399930 external link Add to cart Please log in.
Data Source Data ID
PubChem 121295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

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

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C (dec.)(lit.) expand Show data source
RTECS
VA0705000 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
Empirical Formula (Hill Notation)
C30H43IN4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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