Basic information
- CAS
1931-07-3- Standard SMILES
CC(=O)Nc1ccc(C2N=C(N)N=C(N)N2CCCCc2ccccc2)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1- InChIKey
LEBATDQWSMXZKB-UHFFFAOYSA-N- Molecular formula
- C27H29N9O8
- Average molar mass
- 607.6 g/mol
- Monoisotopic mass
- 607.21390892
Names & identifiers
- Preferred name
- N-[4-[4,6-diamino-1-(4-phenylbutyl)-2H-1,3,5-triazin-2-yl]phenyl]acetamide;2,4,6-trinitrophenol
- IUPAC
- N-[4-[4,6-diamino-1-(4-phenylbutyl)-2H-1,3,5-triazin-2-yl]phenyl]acetamide;2,4,6-trinitrophenol
Names & synonyms
NSC2112991931-07-3DTXSID20309188NSC-211299N-{4-[4,6-Diamino-1-(4-phenylbutyl)-1,2-dihydro-1,3,5-triazin-2-yl]phenyl}acetamide--2,4,6-trinitrophenol (1/1)
Database identifiers
- CAS
1931-07-3- PubChem CID
- 309129
- DTXSID
DTXSID20309188
Properties
Computed structural properties
- Topological polar surface area
- 267 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 867
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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