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N-Methylhernagine

CAT: 0013-GTR19228874-01Size: 1 mgDry Ice: NoHazardous: No
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Description
N-Methylhernagine (CAS 4668-25-1) is a research chemical used in life science studies. It serves as a biochemical tool for in vitro investigations, including studies on alkaloid biosynthesis and related enzymatic pathways.
CAS Number
4668-25-1
Smiles
[H][C@@]12Cc3ccc (O) c (OC) c3-c3c (OC) c (OC) cc (CCN1C) c23
Molecular Formula
C20H23NO4
Molecular Weight
341.407
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-Methylhernagine

(6As)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol is an isoquinoline alkaloid.

CAS Number4668-25-1
PubChem CID26212851
IUPAC Name(6aS)-1,2,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol
Molecular FormulaC20H23NO4
Molecular Weight341.4
XLogP2.6
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity475
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC)OC
InChI
InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(23-2)20(25-4)18-16(12)13(21)9-11-5-6-14(22)19(24-3)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
InChIKey
KJAVJETZYFENNG-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of N-Methylhernagine
CAS: 4668-25-1
CID: 26212851
Formula: C20H23NO4
MW: 341.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.4
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass341.16270821
Monoisotopic Mass341.16270821
Topological Polar Surface Area51.2 Ų
Heavy Atom Count25
Formal Charge0
Complexity475
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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