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N, N-Dioctadecylaniline

CAT: 0127-OR1057665-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1057665-01Size:100 mg
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CAS Number
72072-19-6
Purity
97%
Smiles
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C1=CC=CC=C1

Chemical Information

N,N-Dioctadecylaniline
CAS Number72072-19-6
PubChem CID4106142
IUPAC NameN,N-dioctadecylaniline
Molecular FormulaC42H79N
Molecular Weight598.1
XLogP19.7
Topological Polar Surface Area3.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count35
Heavy Atom Count43
Formal Charge0
Complexity459
SMILES
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C1=CC=CC=C1
InChI
InChI=1S/C42H79N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-43(42-38-34-33-35-39-42)41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-39H,3-32,36-37,40-41H2,1-2H3
InChIKey
JDEDKRLRGDEWKM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,N-Dioctadecylaniline
CAS: 72072-19-6
CID: 4106142
Formula: C42H79N
MW: 598.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.1
XLogP319.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count35
Exact Mass597.62125152
Monoisotopic Mass597.62125152
Topological Polar Surface Area3.2 Ų
Heavy Atom Count43
Formal Charge0
Complexity459
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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