Basic information
- Standard SMILES
CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4c3c(c(I)n4C(C)=O)C[C@H]2N(C)C1- InChIKey
JDVFAPYYBYASMQ-ZSZQSSIHSA-N- Molecular formula
- C22H29IN4O2
- Average molar mass
- 508.4 g/mol
Names & identifiers
- Preferred name
- 1,1-Diethyl-3-(2-iodo-1-acetyl-6-methyl-8alpha-ergolinyl)urea
- IUPAC
- 3-[(6aR,9S,10aR)-4-acetyl-5-iodo-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
Names & synonyms
JDVFAPYYBYASMQ-ZSZQSSIHSA-N1,1-diethyl-3-(2-iodo-1-acetyl-6-methyl-8alpha-ergolinyl)urea
Database identifiers
- PubChem CID
- 13799223
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 642
Related reactions
1 records
Compound notes
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