L-Histidine,N,1-tris(2-cyanoethyl)-
Basic information
- CAS
6329-07-3- Standard SMILES
N#CCCN(CCC#N)C(Cc1cn(CCC#N)cn1)C(=O)O- InChIKey
IQBIPWSBSBQKND-AWEZNQCLSA-N- Molecular formula
- C15H18N6O2
- Average molar mass
- 314.34 g/mol
- Monoisotopic mass
- 314.14912384
Names & identifiers
- Preferred name
- L-Histidine,N,1-tris(2-cyanoethyl)-
- IUPAC
- 2-[bis(2-cyanoethyl)amino]-3-[1-(2-cyanoethyl)imidazol-4-yl]propanoic acid
- English name
- Nα,Nα,1-Tris(2-cyanoethyl)-L-histidine
- Molecular formula
- C15H18N6O2
- Molecular weight
- 314.34
Names & synonyms
NSC44034L-Histidine,N,1-tris(2-cyanoethyl)-NSC-440346329-07-3WLN: T5N CNJ A2CN DY2CN&YVQM2CNL-Histidine, N,N,1-tris(2-cyanoethyl)-Nα,Nα,1-Tris(2-cyanoethyl)-L-histidine
Database identifiers
- CAS
6329-07-3- PubChem CID
- 239195
Properties
Computed structural properties
- XLogP
- -3.3
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 516
Physicochemical properties
- Boiling point
- 730.6 · 730.6±60.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 6.63 · 6.63±0.61(Predicted)
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Compound notes
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