N-[3-(Dimethylamino)propyl]-N'-ethyl-N-{[6-(prop-2-en-1-yl)ergolin-8beta-yl]carbonyl}carbamimidic acid--phosphoric acid (1/1)
Basic information
- CAS
85329-89-1- Standard SMILES
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.O=P(O)(O)O- InChIKey
UNRKLGJOLKFPCV-ULWRCHJDSA-N- Molecular formula
- C26H40N5O6P
- Average molar mass
- 549.6 g/mol
- Monoisotopic mass
- 549.27162101
Names & identifiers
- Preferred name
- N-[3-(Dimethylamino)propyl]-N'-ethyl-N-{[6-(prop-2-en-1-yl)ergolin-8beta-yl]carbonyl}carbamimidic acid--phosphoric acid (1/1)
- IUPAC
- (6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;phosphoric acid
- English name
- Vetem
- Molecular formula
- C26H43N5O10P2
- Molecular weight
- 647.594642
Names & synonyms
SCHEMBL1649029DTXSID701005808N-[3-(Dimethylamino)propyl]-N'-ethyl-N-{[6-(prop-2-en-1-yl)ergolin-8-yl]carbonyl}carbamimidic acid--phosphoric acid (1/1)N-[3-(Dimethylamino)propyl]-N'-ethyl-N-{[6-(prop-2-en-1-yl)ergolin-8beta-yl]carbonyl}carbamimidic acid--phosphoric acid (1/1)VetemCentralvetCabergoline diphosphateErgoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-(8-beta)-, phosphate (1:2)
Database identifiers
- CAS
85329-89-1- PubChem CID
- 83879
- DTXSID
DTXSID701005808
Properties
Computed structural properties
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 763
Physicochemical properties
- Melting point
- 153 · 153-155°
- FDA UNII
- 477 M7SA9N9 · 477M7SA9N9
Chemistry & industry
Applications
UsesCabergoline diphosphate is an ergot derived-dopamine D2-like receptor agonist that has high affinity for D2, D3, and 5-HT2B receptors (Ki=0.7, 1.5, and 1.2, respectively).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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