Home > Compound List > Compound details
14134-81-7 molecular structure
click picture or here to close

1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide

ChemBase ID: 168065
Molecular Formular: C13H18IN
Molecular Mass: 315.19319
Monoisotopic Mass: 315.04839758
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(C(=[N+]2CC)C)(C)C.[I-]
Canonical SMILES:
CC[N+]1=C(C)C(c2c1cccc2)(C)C.[I-]
InChI:
InChI=1S/C13H18N.HI/c1-5-14-10(2)13(3,4)11-8-6-7-9-12(11)14;/h6-9H,5H2,1-4H3;1H/q+1;/p-1
InChIKey:
WHXDRZOCHPMFIX-UHFFFAOYSA-M

Cite this record

CBID:168065 http://www.chembase.cn/molecule-168065.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide
IUPAC Traditional name
1-ethyl-2,3,3-trimethylindol-1-ium iodide
Synonyms
1-Ethyl-2,3,3-trimethyl-3H-indolium Iodide
1-Ethyl-2,3,3-trimethylindoleninium Iodine
1-Ethyl-2,3,3-trimethylindolenium Iodide
CAS Number
14134-81-7
PubChem SID
162262197
PubChem CID
9995814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E679900 external link Add to cart
PubChem 9995814 external link
Data Source Data ID Price
TRC
E679900 external link Add to cart Please log in.
Data Source Data ID
PubChem 9995814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.12569565  LogD (pH = 7.4) 0.12569565 
Log P 0.12569565  Molar Refractivity 71.5258 cm3
Polarizability 23.511236 Å3 Polar Surface Area 3.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Red Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E679900 external link
Astrophloxine intermediate.

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