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Melitracen Hydrochloride
CAS: 10563-70-9 | C21H26ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10563-70-9
Molecular Formula:
C21H26ClN
Molecular Mass:
327.90 g/mol
Names and Synonyms:
Melitracen Hydrochloride
1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride (1:1)
Δ9(10H),γ-Anthracenepropylamine, N,N,10,10-tetramethyl-, hydrochloride
1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride
9-(3-Dimethylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene hydrochloride
Melitracen hydrochloride
U 24973A
Melixeran
Dixeran
Identifiers:
SMILES:
CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21.Cl
InChI:
InChI=1S/C21H25N.ClH/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21;/h5-8,10-14H,9,15H2,1-4H3;1H
Key Properties
Melting Point
245-248 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.90 g/mol | CAS Common Chemistry |
| 327.89899999999994 g/mol | RDKit | |
| 327.17537751199995 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)C(=CCCN(C)C)C=3C=CC=CC3C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H25N.ClH/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21;/h5-8,10-14H,9,15H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RADLXCPDUXFGFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-248 °C | CAS Common Chemistry |
| Name | Melitracen hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 5.131100000000005 | RDKit |
| Molar Refractivity | 102.51000000000005 | RDKit |
