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Molecule
(+)-Evodiamine
CAS: 518-17-2 · C19H17N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 518-17-2
- Molecular Formula
- C19H17N3O
- Molecular Mass
- 303.36 g/mol
Identifiers
CAS Registry Number
518-17-2
SMILES
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
InChI Key
TXDUTHBFYKGSAH-SFHVURJKSA-N
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/t18-/m0/s1
Names and Synonyms
- (+)-Evodiamine Common Name
- Indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)- Synonym
- Evodiamine Synonym
- Indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)- Synonym
- (13bS)-8,13,13b,14-Tetrahydro-14-methylindolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one Synonym
- Evodiamine, (+)- Synonym
- (+)-Evodiamine Synonym
- d-Evodiamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.36 g/mol | CAS Common Chemistry |
| 303.365 g/mol | RDKit | |
| 304.373 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2N(C)C3C=4NC=5C=CC=CC5C4CCN13 | CAS Common Chemistry |
| 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/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TXDUTHBFYKGSAH-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 278 °C | CAS Common Chemistry |
| Name | (+)-Evodiamine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.34 Ų | RDKit |
| LogP | 3.3148000000000017 | RDKit |
| 3.3148 | RDKit | |
| Molar Refractivity | 90.62520000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 303.137162164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 303.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H17N3O.
