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Molecule
Diethylcarbamazine Citrate
CAS: 1642-54-2 · C16H29N3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1642-54-2
- Molecular Formula
- C16H29N3O8
- Molecular Mass
- 391.42 g/mol
Identifiers
CAS Registry Number
1642-54-2
SMILES
CCN(CC)C(=O)N1CCN(C)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
PGNKBEARDDELNB-UHFFFAOYSA-N
InChI
InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- Diethylcarbamazine Citrate Common Name
- 1-Piperazinecarboxamide, N,N-diethyl-4-methyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- 1-Piperazinecarboxamide, N,N-diethyl-4-methyl-, citrate (1:1) Synonym
- Caricide Synonym
- Caritrol Synonym
- Dicarocide Synonym
- Diethylcarbamazine Acid Citrate Synonym
- Diethylcarbamazine citrate Synonym
- 1-Diethylcarbamoyl-4-methylpiperazine dihydrogen citrate Synonym
- N,N-Diethyl-4-methyl-1-piperazinecarboxamide dihydrogen citrate Synonym
- Ethodryl citrate Synonym
- Franocide Synonym
- Franozan Synonym
- Ditrazine Synonym
- Hetrazan Synonym
- Ditrazin citrate Synonym
- Filazine Synonym
- 1-Methyl-4-diethylcarbamoylpiperazine citrate Synonym
- Loxuran Synonym
- Dirocide Synonym
- Banocide Synonym
- Ethylaminoazine citrate Synonym
- Longicid Synonym
- Dec Synonym
- Filaribits Synonym
- NSC 80513 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 391.42 g/mol | CAS Common Chemistry |
| 391.42100000000016 g/mol | RDKit | |
| 391.421 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.O=C(N(CC)CC)N1CCN(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PGNKBEARDDELNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-143 °C | CAS Common Chemistry |
| Name | Diethylcarbamazine citrate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 158.92000000000002 Ų | RDKit |
| 158.92 Ų | RDKit | |
| 158.23 Ų | chempirical lib | |
| LogP | -0.552899999999996 | RDKit |
| -0.5529 | RDKit | |
| Molar Refractivity | 94.47820000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 391.1954648879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 391.42 g/mol. Edit any field — others recompute live.
