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Molecule
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
Identifiers
CAS Registry Number
10563-70-9
SMILES
CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21.Cl
InChI Key
RADLXCPDUXFGFF-UHFFFAOYSA-N
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
Names and Synonyms
- Melitracen Hydrochloride Common Name
- 1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride (1:1) Synonym
- Δ9(10H),γ-Anthracenepropylamine, N,N,10,10-tetramethyl-, hydrochloride Synonym
- 1-Propanamine, 3-(10,10-dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-, hydrochloride Synonym
- 9-(3-Dimethylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene hydrochloride Synonym
- Melitracen hydrochloride Synonym
- U 24973A Synonym
- Melixeran Synonym
- Dixeran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.90 g/mol | CAS Common Chemistry |
| 327.89899999999994 g/mol | RDKit | |
| 327.899 g/mol | RDKit | |
| 327.896 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 5.131100000000005 | RDKit |
| 5.1311 | RDKit | |
| Molar Refractivity | 102.51000000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 327.17537751199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 327.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26ClN.
