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45021-77-0 molecular structure
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trimethyl[3-(prop-2-enamido)propyl]azanium chloride

ChemBase ID: 145643
Molecular Formular: C9H19ClN2O
Molecular Mass: 206.71296
Monoisotopic Mass: 206.11859092
SMILES and InChIs

SMILES:
C[N+](C)(C)CCCNC(=O)C=C.[Cl-]
Canonical SMILES:
C=CC(=O)NCCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C9H18N2O.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;/h5H,1,6-8H2,2-4H3;1H
InChIKey:
OEIXGLMQZVLOQX-UHFFFAOYSA-N

Cite this record

CBID:145643 http://www.chembase.cn/molecule-145643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl[3-(prop-2-enamido)propyl]azanium chloride
IUPAC Traditional name
trimethyl[3-(prop-2-enamido)propyl]azanium chloride
Synonyms
(3-Acrylamidopropyl)trimethylammonium chloride solution
(3-丙烯酰胺丙基)三甲基氯化铵 溶液
CAS Number
45021-77-0
MDL Number
MFCD00274249
PubChem SID
24868399
162239847
PubChem CID
170750

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
448281 external link Add to cart Please log in.
Data Source Data ID
PubChem 170750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.971163  H Acceptors
H Donor LogD (pH = 5.5) -4.134097 
LogD (pH = 7.4) -4.134052  Log P -4.134052 
Molar Refractivity 62.8084 cm3 Polarizability 19.735683 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.11 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4848 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
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
75 wt. % in H2O expand Show data source
Contains
3,000 ppm monomethyl ether hydroquinone as stabilizer expand Show data source
Linear Formula
H2C=CHCONH(CH2)3N(CH3)3Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 448281 external link
Packaging
50, 250 mL in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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