Basic information
- CAS
176483-76-4- Standard SMILES
NC(=O)CN1CCN(CC(N)=O)CCN(Cc2ccc([N+](=O)[O-])cc2)CCN(CC(N)=O)CC1- InChIKey
KLJQFXASRUOAJN-UHFFFAOYSA-N- Molecular formula
- C21H34N8O5
- Average molar mass
- 478.5 g/mol
- Monoisotopic mass
- 478.26521621
Names & identifiers
- Preferred name
- 10-[(4-Nitrophenyl)methyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetamide
- IUPAC
- 2-[4,7-bis(2-amino-2-oxoethyl)-10-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
Names & synonyms
SCHEMBL13833154DTXSID90114087610-[(4-Nitrophenyl)methyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetamide176483-76-42,2',2''-{10-[(4-Nitrophenyl)methyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetamide
Database identifiers
- CAS
176483-76-4- PubChem CID
- 71007205
- DTXSID
DTXSID901140876- Nikkaji
- J1.206.907C
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 663
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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