Isopropylantipyrine mixed with ethenzamide and caffeine monohydrate (3:5:1)

HCID 54877

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Basic information

CAS: 82464-70-8
Standard SMILES: CCOc1ccccc1C(N)=O.Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C.Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: DVULLFCASSYCQU-UHFFFAOYSA-N
Molecular formula: C31H39N7O5
Average molar mass: 589.7 g/mol
Monoisotopic mass: 589.30126737

Names & identifiers

Preferred name: Isopropylantipyrine mixed with ethenzamide and caffeine monohydrate (3:5:1)
IUPAC: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one;2-ethoxybenzamide;1,3,7-trimethylpurine-2,6-dione

Names & synonyms

Ro 04-768382464-70-8DTXSID50231746Benzamide, 2-ethoxy-, mixt. with 1,2-dihydro-1,5-dimethyl-4-(1-methylethyl)-2-phenyl-3H-pyrazol-3-one and 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione hydrate (3:5:1)RefChem:349836DTXCID80154237

Database identifiers

CAS: 82464-70-8
PubChem CID: 54877
DTXSID: DTXSID50231746

Properties

Computed structural properties

Topological polar surface area: 134 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 43
Formal charge: 0
Complexity: 792

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