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204581-67-9 molecular structure
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octadecyl 2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoate

ChemBase ID: 158282
Molecular Formular: C37H59N3O2
Molecular Mass: 577.88326
Monoisotopic Mass: 577.46072814
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1/N=N/c1ccc(cc1)N(CCC)CCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1/N=N/c1ccc(cc1)N(CCC)CCC
InChI:
InChI=1S/C37H59N3O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-42-37(41)35-24-21-22-25-36(35)39-38-33-26-28-34(29-27-33)40(30-5-2)31-6-3/h21-22,24-29H,4-20,23,30-32H2,1-3H3
InChIKey:
YXEYOKDHPZUPRA-UHFFFAOYSA-N

Cite this record

CBID:158282 http://www.chembase.cn/molecule-158282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadecyl 2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoate
IUPAC Traditional name
octadecyl 2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoate
Synonyms
ETH 2418
Propyl red octadecyl ester
Octadecyl 2-(4-dipropylaminophenylazo)benzoate
十八烷基2-(4-二丙基氨基苯偶氮)苯甲酸酯
CAS Number
204581-67-9
PubChem SID
162252418
PubChem CID
57375592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
17384 external link Add to cart Please log in.
Data Source Data ID
PubChem 57375592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.724127  LogD (pH = 7.4) 13.796181 
Log P 13.797181  Molar Refractivity 183.6637 cm3
Polarizability 69.53225 Å3 Polar Surface Area 54.26 Å2
Rotatable Bonds 26  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (HPLC) expand Show data source
Grade
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C37H59N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 17384 external link
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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