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152766-96-6 molecular structure
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N-[2-(1H-indol-1-yl)ethyl]hexacosanamide

ChemBase ID: 156431
Molecular Formular: C36H62N2O
Molecular Mass: 538.89028
Monoisotopic Mass: 538.48621461
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCn1ccc2c1cccc2
InChI:
InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-33-38-32-30-34-27-25-26-28-35(34)38/h25-28,30,32H,2-24,29,31,33H2,1H3,(H,37,39)
InChIKey:
OTIONYUCQOITCW-UHFFFAOYSA-N

Cite this record

CBID:156431 http://www.chembase.cn/molecule-156431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(1H-indol-1-yl)ethyl]hexacosanamide
IUPAC Traditional name
N-[2-(indol-1-yl)ethyl]hexacosanamide
Synonyms
CAT
Cerotinic acid tryptamide
N-Hexacosanoyltryptamine
N-[2-(3-Indolyl)ethyl]hexacosanamide
Hexacosanoic acid tryptamide
二十六酸色酰胺
CAS Number
152766-96-6
MDL Number
MFCD06411697
PubChem SID
24845094
162250569
PubChem CID
16211012

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00864 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.220032  H Acceptors
H Donor LogD (pH = 5.5) 12.243161 
LogD (pH = 7.4) 12.243162  Log P 12.243162 
Molar Refractivity 169.8847 cm3 Polarizability 68.459625 Å3
Polar Surface Area 34.03 Å2 Rotatable Bonds 27 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-121 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Grade
analytical standard, for food analysis expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C36H62N2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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