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(?-Evodiamine

CAT: 0127-OR1030825-04Size: 100 gDry Ice: NoHazardous: No
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CAT#:0127-OR1030825-04Size:100 g
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CAS Number
518-18-3
Synonyms
21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2 (10),4,6,8,15,17,19-heptaen-14-one
Purity
98%
Smiles
CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3

Chemical Information

Isoevodiamine

LSM-6483 is a member of beta-carbolines.

CAS Number518-18-3
PubChem CID151289
IUPAC Name21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
Molecular FormulaC19H17N3O
Molecular Weight303.4
XLogP3.1
Topological Polar Surface Area39.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity495
SMILES
CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
InChI
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3
InChIKey
TXDUTHBFYKGSAH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isoevodiamine
CAS: 518-18-3
CID: 151289
Formula: C19H17N3O
MW: 303.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass303.137162174
Monoisotopic Mass303.137162174
Topological Polar Surface Area39.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
N1600-200Evodiamine
MBS5817346(+/-)-Evodiamine
HY-N0114A-01(±) -Evodiamine

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