Basic information
- CAS
52616-31-6- Standard SMILES
CCC[NH+](CCC)c1cc(C(=O)[NH+]2C=NC(CC(N)C(=O)O)=C2)ccc1C.[Cl-].[Cl-]- InChIKey
MIOHZNFLNIQUBB-UHFFFAOYSA-N- Molecular formula
- C20H30Cl2N4O3
- Average molar mass
- 445.4 g/mol
- Monoisotopic mass
- 444.1694962
Names & identifiers
- Preferred name
- Histidine, N-(3-(bis(2-chloroethyl)amino)-4-methylbenzoyl)-, dihydrochloride, L-
- IUPAC
- [5-[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-ium-1-carbonyl]-2-methylphenyl]-dipropylazanium dichloride
Names & synonyms
L-N-(3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)histidine dihydrochlorideHISTIDINE, N-(3-(BIS(2-CHLOROETHYL)AMINO)-4-METHYLBENZOYL)-, DIHYDROCHLORIDE, L-52616-31-6RefChem:347824
Database identifiers
- CAS
52616-31-6- PubChem CID
- 40458
Properties
Computed structural properties
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 584
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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