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Senecionine N-oxide

CAT: 1407-AB2610Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1407-AB2610Size:5 mg
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CAS Number
13268-67-2
Purity
95% (HPLC)
Molecular Formula
C18H25NO6
Molecular Weight
351.399

Chemical Information

Senecionine N-Oxide

Senecionine N-oxide is a tertiary amine oxide. It is functionally related to a senecionine.

CAS Number13268-67-2
PubChem CID5380876
IUPAC Name(1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Molecular FormulaC18H25NO6
Molecular Weight351.4
XLogP0.5
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity656
SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C
InChI
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
InChIKey
PLGBHVNNYDZWGZ-GPUZEBNTSA-N
Chemical Structure
2D Structure
2D structure of Senecionine N-Oxide
CAS: 13268-67-2
CID: 5380876
Formula: C18H25NO6
MW: 351.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.4
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass351.16818752
Monoisotopic Mass351.16818752
Topological Polar Surface Area90.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity656
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TBW00153Senecionine-N-Oxide
CS-T-61177Senecionine N-Oxide
CS-T-94108Senecionine N-Oxide-D3
TBW00147Senecionine

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