beta-Nicotyrine dipicrate

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Basic information

CAS: 35607-18-2
Standard SMILES: Cn1cccc1-c1cccnc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: HELAHJDQQYICFO-UHFFFAOYSA-N
Molecular formula: C22H16N8O14
Average molar mass: 616.4 g/mol
Monoisotopic mass: 616.07859721

Names & identifiers

Preferred name: beta-Nicotyrine dipicrate
IUPAC: 3-(1-methylpyrrol-2-yl)pyridine;bis(2,4,6-trinitrophenol)

Names & synonyms

beta-Nicotyrine dipicrate35607-18-23-(1-Methyl-1H-pyrrol-2-yl)pyridine, compound with picric acid (1:2)EINECS 252-639-1DTXSID10189077U5E733S4H3NS000892372,4,6-Trinitrophenol--3-(1-methyl-1H-pyrrol-2-yl)pyridine (2/1)Pyridine, 3-(1-methyl-1H-pyrrol-2-yl)-, compd. with 2,4,6-trinitrophenol (1:2)

Database identifiers

CAS: 35607-18-2
PubChem CID: 169709
DTXSID: DTXSID10189077
UNII: U5E733S4H3
EC Number: 252-639-1

Properties

Computed structural properties

Topological polar surface area: 333 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 15
Rotatable bonds: 1
Heavy atoms: 44
Formal charge: 0
Complexity: 438

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Compound notes

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