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69684-10-2 molecular structure
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[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]trimethylazanium chloride

ChemBase ID: 179204
Molecular Formular: C9H15ClN2O2
Molecular Mass: 218.6806
Monoisotopic Mass: 218.08220541
SMILES and InChIs

SMILES:
C1=CC(=O)N(C1=O)CC[N+](C)(C)C.[Cl-]
Canonical SMILES:
O=C1C=CC(=O)N1CC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C9H15N2O2.ClH/c1-11(2,3)7-6-10-8(12)4-5-9(10)13;/h4-5H,6-7H2,1-3H3;1H/q+1;/p-1
InChIKey:
KPAWJICOFZTNGY-UHFFFAOYSA-M

Cite this record

CBID:179204 http://www.chembase.cn/molecule-179204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]trimethylazanium chloride
IUPAC Traditional name
[2-(2,5-dioxopyrrol-1-yl)ethyl]trimethylazanium chloride
Synonyms
2,5-Dihydro-N,N,N-trimethyl-2,5-dioxo-1H-pyrrole-1-ethanaminium Chloride
N-[2-(Trimethylammonium)ethyl]maleimide Chloride
CAS Number
69684-10-2
PubChem SID
164235114
PubChem CID
45040636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T795880 external link Add to cart
PubChem 45040636 external link
Data Source Data ID Price
TRC
T795880 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.555919  LogD (pH = 7.4) -4.555919 
Log P -4.555919  Molar Refractivity 62.1808 cm3
Polarizability 19.103092 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
199-203°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T795880 external link
Reacts specifically and rapidly with thiols to form mixed disulfides.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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