Home > Compound List > Compound details
5418-63-3 molecular structure
click picture or here to close

1,2,3,3-tetramethyl-3H-indol-1-ium iodide

ChemBase ID: 122526
Molecular Formular: C12H16IN
Molecular Mass: 301.16661
Monoisotopic Mass: 301.03274752
SMILES and InChIs

SMILES:
[N+]1(=C(C(c2c1cccc2)(C)C)C)C.[I-]
Canonical SMILES:
C[N+]1=C(C)C(c2c1cccc2)(C)C.[I-]
InChI:
InChI=1S/C12H16N.HI/c1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;/h5-8H,1-4H3;1H/q+1;/p-1
InChIKey:
HCYIOKVZAATOEW-UHFFFAOYSA-M

Cite this record

CBID:122526 http://www.chembase.cn/molecule-122526.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,3-tetramethyl-3H-indol-1-ium iodide
IUPAC Traditional name
1,2,3,3-tetramethylindol-1-ium iodide
Synonyms
1,2,3,3-Tetramethyl-3H-indolium iodide
1,2,3,3-tetramethyl-3H-indol-1-ium iodide
CAS Number
5418-63-3
EC Number
226-526-2
MDL Number
MFCD00013333
PubChem SID
162216879
24859762
PubChem CID
79454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.23111232  LogD (pH = 7.4) -0.23111232 
Log P -0.23111232  Molar Refractivity 66.7772 cm3
Polarizability 21.664438 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)
Melting Point
258 °C (dec.)(lit.) expand Show data source
RTECS
NM2251250 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 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
H302-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
Purity
98% expand Show data source
Salt Data
I- expand Show data source
Empirical Formula (Hill Notation)
C12H16IN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 328979 external link
Packaging
5, 25 g in glass bottle

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