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(+)-Hypaphorine
CAS: 487-58-1 | C14H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
487-58-1
Molecular Formula:
C14H18N2O2
Molecular Mass:
246.31 g/mol
Names and Synonyms:
(+)-Hypaphorine
1H-Indole-3-ethanaminium, α-carboxy-N,N,N-trimethyl-, inner salt, (αS)-
Lenticin
Lenticine
Tryptophan betaine
L-Hypaphorine
Glyyunnanenine
(+)-Hypaphorine
Hypaphorine
Ammonium, (1-carboxy-2-indol-3-ylethyl)trimethyl-, hydroxide, inner salt
1H-Indole-3-ethanaminium, α-carboxy-N,N,N-trimethyl-, inner salt, (S)-
(1-Carboxy-2-indol-3-ylethyl)trimethylammonium hydroxide, inner salt
Tryptophan, trimethylbetaine
Identifiers:
SMILES:
C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]
InChI:
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Key Properties
Melting Point
255 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| 246.30999999999997 g/mol | RDKit | |
| 246.136827816 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C(CC1=CNC=2C=CC=CC21)[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AOHCBEAZXHZMOR-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 255 °C (decomp) | CAS Common Chemistry |
| Name | (+)-Hypaphorine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.92 Ų | RDKit |
| LogP | 0.5350999999999997 | RDKit |
| Molar Refractivity | 68.83010000000004 | RDKit |
