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A18-Iso5-2DC18

CAT: 0607-BA7893-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7893-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2412492-09-0
Form
A viscous liquid
Molecular Formula
C50H93N3O2
Molecular Weight
768.29
Shipping Conditions
Blue ice
Storage Conditions
-20°C, protect from light.

Chemical Information

A18-Iso5-2DC18
CAS Number2412492-09-0
PubChem CID146426099
IUPAC Nameethyl 1-[3-(2-ethylpiperidin-1-yl)propyl]-5,5-bis[(Z)-heptadec-8-enyl]-2H-imidazole-2-carboxylate
Molecular FormulaC50H93N3O2
Molecular Weight768.3
XLogP17.9
Topological Polar Surface Area45.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count38
Heavy Atom Count55
Formal Charge0
Complexity936
SMILES
CCCCCCCC/C=C\CCCCCCCC1(N(C(N=C1)C(=O)OCC)CCCN2C(CCCC2)CC)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C50H93N3O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41-50(42-37-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2)46-51-48(49(54)55-8-4)53(50)45-39-44-52-43-38-35-40-47(52)7-3/h21-24,46-48H,5-20,25-45H2,1-4H3/b23-21-,24-22-
InChIKey
FJUINRMQOFNLCW-SXAUZNKPSA-N
Chemical Structure
2D Structure
2D structure of A18-Iso5-2DC18
CAS: 2412492-09-0
CID: 146426099
Formula: C50H93N3O2
MW: 768.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight768.3
XLogP317.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count38
Exact Mass767.72677922
Monoisotopic Mass767.72677922
Topological Polar Surface Area45.1 Ų
Heavy Atom Count55
Formal Charge0
Complexity936
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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