Jatrorrhizine Impurity 1

CAT: 1299-RM-J010001-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-J010001-01Size:10 mg

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CAS Number

2375597-30-9

Synonyms

9,10-dihydroxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride

Molecular Formula

C18H14NO4 Cl

Molecular Weight

308.31 35.45

Target Alternative Name

Jatrorrhizine

Product Name Synonym

9,10-dihydroxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride

Chemical Information

5,7-Dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene-16,17-diol chloride

CAS Number	2375597-30-9
PubChem CID	178875379
IUPAC Name	5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene-16,17-diol chloride
Molecular Formula	C18H14ClNO4
Molecular Weight	343.8
Topological Polar Surface Area	62.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	24
Formal Charge	0
Complexity	460

SMILES

C1C[N+]2=C(C=C3C=CC(=C(C3=C2)O)O)C4=CC5=C(C=C41)OCO5.[Cl-]

InChI

InChI=1S/C18H13NO4.ClH/c20-15-2-1-10-5-14-12-7-17-16(22-9-23-17)6-11(12)3-4-19(14)8-13(10)18(15)21;/h1-2,5-8,20H,3-4,9H2;1H

InChIKey

GEZANQYNPHTWFT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2375597-30-9

CID: 178875379

Formula: C18H14ClNO4

MW: 343.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	343.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	343.0611356
Monoisotopic Mass	343.0611356
Topological Polar Surface Area	62.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	460
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	2
Compound Is Canonicalized	Yes

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