Pellitorine

CAT: 0127-BUP00439-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00439-03Size:10 mg

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CAS Number

18836-52-7

Synonyms

Pellitorin, AI3-19560

Purity

=95%

Smiles

CCCCC\C=C\C=C\C(=O)NCC(C)C

Chemical Information

Pellitorine

Pellitorine is a fatty amide. It has a role as a metabolite.

CAS Number	18836-52-7
PubChem CID	5318516
IUPAC Name	(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide
Molecular Formula	C14H25NO
Molecular Weight	223.35
XLogP	4.4
Topological Polar Surface Area	29.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Heavy Atom Count	16
Formal Charge	0
Complexity	229

SMILES

CCCCC/C=C/C=C/C(=O)NCC(C)C

InChI

InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+

InChIKey

MAGQQZHFHJDIRE-BNFZFUHLSA-N

Chemical Structure

2D Structure

CAS: 18836-52-7

CID: 5318516

Formula: C14H25NO

MW: 223.35

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.35
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Exact Mass	223.193614421
Monoisotopic Mass	223.193614421
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
045136-01	Pellitorine
HY-N3097R	Pellitorine (Standard)
GTR19260036-01	Cis-pellitorine
TBI3245-25MG	Pellitorine, TRPV1 blocker (natural product)
169716	Pellitorine (BRN 1725967) discontinued. See 045136
MBS6047070-01	Pellitorine ((E,E)-N-(2-Methylpropyl) 2,4-decadienamide, BRN 1725967)