9-Ethoxychelerythrine

CAT: 0127-BUP24151-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP24151-06Size:100 mg

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CAS Number

7451-89-0

Purity

≥98%

Smiles

O (C=1C=CC=2C3=CC=C4C=C5OCOC5=CC4=C3N (C) C (OCC) C2C1OC) C

Chemical Information

9-Ethoxychelerythrine

3-Ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium has been reported in Zanthoxylum zanthoxyloides with data available.

CAS Number	7451-89-0
PubChem CID	102594482
IUPAC Name	3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Molecular Formula	C23H22NO5+
Molecular Weight	392.4
XLogP	4.9
Topological Polar Surface Area	50
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	1
Complexity	575

SMILES

CCOC1=C(C(=C2C=[N+](C3=C(C2=C1)C=CC4=CC5=C(C=C43)OCO5)C)OC)OC

InChI

InChI=1S/C23H22NO5/c1-5-27-20-10-16-14-7-6-13-8-18-19(29-12-28-18)9-15(13)21(14)24(2)11-17(16)22(25-3)23(20)26-4/h6-11H,5,12H2,1-4H3/q+1

InChIKey

OCHVEIWLDXUQEC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7451-89-0

CID: 102594482

Formula: C23H22NO5+

MW: 392.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	392.4
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	392.14979780
Monoisotopic Mass	392.14979780
Topological Polar Surface Area	50 Å²
Heavy Atom Count	29
Formal Charge	1
Complexity	575
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
OR1023755-01	9H,9'H-[9,9'-Bifluorene]-9,9'-Dicarbaldehyde
OR1074018-01	9,9,9',9',9'',9''-Hexahexyl-9H,9'H,9''H-2,2':7',2''-terfluorene
OR1032399-01	[9,9'-Bi-9H-Fluorene]-9,9'-dimethanol
OR1062050-01	9,9'-Bicarbazole
OR75921-01	9,9-Dihexylfluorene
OR1025720-01	9,9'-Bifluorenylidene
OR918675-01	9,9-Dimethylxanthene
OR1043832	9,9-Fluorenedipropionitrile
OR1012136-01	9,9'-Bianthracene
OR1062351	9,9,9',9'-Tetraoctyl-9H,9'H-2,2'-bifluorene

Catalog	Name
GTR19266053-01	9-Ethoxychelerythrine
AB1019	6-Ethoxychelerythrine
GTR19269569	6-Ethoxydihydrochelerythrine (6-Ethoxychelerythrine)
FD147233	9,9-Dichlorofluorene
sc-487419	9,9'-Bifluorenyl
sc-491878	9,9'-Bianthracene
B10660-01	9,9'-Bifluorene
JH916998	9,9--1-
TRC-D447823-100MG	9,9-Dihexylfluorene
sc-227151	9,9-Dimethylxanthene