Paragracine
Basic information
- CAS
57695-32-6- Standard SMILES
CNc1nc2c(C)ccc3[nH]c(N(C)C)nc3c-2n1- InChIKey
CXHKQUKWIWQJDW-UHFFFAOYSA-N- Molecular formula
- C13H16N6
- Average molar mass
- 256.31 g/mol
- Monoisotopic mass
- 256.14364454
Overview
Paragracine has been reported in Hydrozoanthus gracilis, Parazoanthus axinellae, and other organisms with data available.
Names & identifiers
- Preferred name
- Paragracine
- IUPAC
- 4-N,12-N,12-N,7-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,4,6,8,12-hexaene-4,12-diamine
- English name
- paragracine
- Molecular formula
- C13H16N6
- Molecular weight
- 256.31
Names & synonyms
Paragracine57695-32-6DTXSID302063962-(Dimethylamino)-8-(methylamino)-6-methyl-1,3,7,9-tetraazacyclopent(e)azulene4-N,12-N,12-N,7-tetramethyl-3,5,11,13-tetrazatricyclo(8.3.0.02,6)trideca-1(10),2,4,6,8,12-hexaene-4,12-diamine4-N,12-N,12-N,7-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,4,6,8,12-hexaene-4,12-diamineRefChem:169962DTXCID30128887paragracine ICHEMBL479720SCHEMBL6620922NSC286178
Show more names
1H-Cyclohepta[1,2-d:3,4-d']diimidazole-2,8-diamine, N2,N2,N8,6-tetramethyl-
NSC 286178NSC-286178NCI60_003245DS-0086431H-Cyclohepta(1,2-d:3,4-d')diimidazole-2,8-diamine, N2,N2,N8,6-tetramethyl-1H-cyclohepta[1,2-d:3,4-d]diimidazole-2,8-diamine,n2,n2,n8,6-tetramethyl-N~2~,N~2~,N~8~,6-Tetramethyl-3H-cyclohepta[1,2-d:3,4-d']diimidazole-2,8-diamine
Database identifiers
- CAS
57695-32-6- PubChem CID
- 100309
- DTXSID
DTXSID30206396- ChEMBL
CHEMBL479720
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 322
Physicochemical properties
- Boiling point
- 467.3 · 467.3±55.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 3.06 · 3.06±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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