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Molecule
Lycoranium, 1,2,3,3a,6,7,12b,12c-octadehydro-2-hydroxy-
CAS: 72510-04-4 · C16H12NO3+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72510-04-4
- Molecular Formula
- C16H12NO3+
- Molecular Mass
- 266.28 g/mol
Identifiers
CAS Registry Number
72510-04-4
SMILES
Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4
InChI Key
DFQOXFIPAAMFAU-UHFFFAOYSA-O
InChI
InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1
Names and Synonyms
- Lycoranium, 1,2,3,3a,6,7,12b,12c-octadehydro-2-hydroxy- Synonym
- Ungeremine Synonym
- [1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridinium, 4,5-dihydro-2-hydroxy- Synonym
- 4,5-Dihydro-2-hydroxy[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridinium Synonym
- Ungeremine Synonym
- Lycobetaine Synonym
- Ungerimine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.28 g/mol | CAS Common Chemistry |
| 266.27599999999995 g/mol | RDKit | |
| 266.276 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=2C=3C=C4OCOC4=CC3C=[N+]5C2C(=C1)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1 | CAS Common Chemistry |
| InChI Key | InChIKey=DFQOXFIPAAMFAU-UHFFFAOYSA-O | CAS Common Chemistry |
| Melting Point | 270-272 °C (decomp) | CAS Common Chemistry |
| Name | Ungeremine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 42.57000000000001 Ų | RDKit |
| 42.57 Ų | RDKit | |
| LogP | 2.2709 | RDKit |
| Molar Refractivity | 73.14080000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 1 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 266.08116966409 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 266.28 g/mol. Edit any field — others recompute live.
