Tetradehydrothalictrifoline

CAT: 0127-BUP02714-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02714-01Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

114073-47-1

Purity

≥98%

Smiles

COc1cc2c (cc1OC) -c1c (C) c3ccc4c (c3c[n+]1CC2) OCO4

Chemical Information

Tetradehydrothalictrifoline

CAS Number	114073-47-1
PubChem CID	10020773
IUPAC Name	16,17-dimethoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene
Molecular Formula	C21H20NO4+
Molecular Weight	350.4
XLogP	4
Topological Polar Surface Area	40.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	1
Complexity	516

SMILES

CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)OC)OCO3

InChI

InChI=1S/C21H20NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-10H,6-7,11H2,1-3H3/q+1

InChIKey

PYGFJTFYEYTZPB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 114073-47-1

CID: 10020773

Formula: C21H20NO4+

MW: 350.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	350.4
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	350.13923312
Monoisotopic Mass	350.13923312
Topological Polar Surface Area	40.8 Å²
Heavy Atom Count	26
Formal Charge	1
Complexity	516
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
M29059-01	Tetradehydrothalictrifoline