Home > Compound List > Compound details
1007398-58-4 molecular structure
click picture or here to close

1,2-dimethyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium chloride

ChemBase ID: 798482
Molecular Formular: C13H26ClN2
Molecular Mass: 245.81194
Monoisotopic Mass: 245.17845152
SMILES and InChIs

SMILES:
[N+]1(C(N(C=C1)CCCCCCCC)C)C.[Cl-]
Canonical SMILES:
CCCCCCCCN1C=C[N+](C1C)C.[Cl-]
InChI:
InChI=1S/C13H26N2.ClH/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;/h11-13H,4-10H2,1-3H3;1H
InChIKey:
KCTZWDWNLXVDPB-UHFFFAOYSA-N

Cite this record

CBID:798482 http://www.chembase.cn/molecule-798482.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dimethyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium chloride
IUPAC Traditional name
1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium chloride
Synonyms
1,2-dimethyl-3-octyl-1h-imidazolium chloride
CAS Number
1007398-58-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11353 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11353 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4704258  LogD (pH = 7.4) 3.5520153 
Log P 3.5531614  Molar Refractivity 78.3621 cm3
Polarizability 26.330359 Å3 Polar Surface Area 7.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle