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1207995-62-7 molecular structure
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nitrosobis(3,5,5-trimethylhexyl)amine

ChemBase ID: 175452
Molecular Formular: C18H38N2O
Molecular Mass: 298.50712
Monoisotopic Mass: 298.29841385
SMILES and InChIs

SMILES:
C(CC(CCN(CCC(CC(C)(C)C)C)N=O)C)(C)(C)C
Canonical SMILES:
CC(CC(C)(C)C)CCN(N=O)CCC(CC(C)(C)C)C
InChI:
InChI=1S/C18H38N2O/c1-15(13-17(3,4)5)9-11-20(19-21)12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3
InChIKey:
JAXCREYHJGJFGI-UHFFFAOYSA-N

Cite this record

CBID:175452 http://www.chembase.cn/molecule-175452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nitrosobis(3,5,5-trimethylhexyl)amine
IUPAC Traditional name
nitrosobis(3,5,5-trimethylhexyl)amine
Synonyms
3,5,5-trimethyl-N-nitroso-N-(3,5,5-trimethylhexyl)-1-hexanamine
Bis(3,5,5-trimethylhexyl)-N-nitrosoamine
N-Nitroso-N,N-di(3,5,5-trimethylhexyl)amine
CAS Number
1207995-62-7
PubChem SID
164231362
PubChem CID
71751127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N525800 external link Add to cart
PubChem 71751127 external link
Data Source Data ID Price
TRC
N525800 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.2123704  LogD (pH = 7.4) 6.212851 
Log P 6.2128572  Molar Refractivity 93.3463 cm3
Polarizability 36.36673 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Pale Yellow Oil expand Show data source
Storage Condition
Amber Vial, -20°C Freezer 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 - N525800 external link
A novel NO-donor of the N-nitrosoamines series. It was suitable for the preparation of N-nitrosoamines and their analogs.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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