L-N-(3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)histidine dihydrochloride

[5-[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-ium-1-carbonyl]-2-methylphenyl]-dipropylazanium dichloride

CAS: 52616-31-6

Molecular Formula	`C20H30Cl2N4O3`
Molecular Weight	445.4 g/mol
Topological Polar Surface Area	102.0 A2
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	7
Rotatable Bonds	9
Exact Mass	444.1695
Heavy Atoms	29
Complexity	584.0

Chemical Identifiers

CAS Number	52616-31-6
SMILES	`CCC[NH+](CCC)C1=C(C=CC(=C1)C(=O)[NH+]2C=C(N=C2)CC(C(=O)O)N)C.[Cl-].[Cl-]`
InChIKey	`MIOHZNFLNIQUBB-UHFFFAOYSA-N`

📖 Product Overview

L-N-(3-(Bis(2-chloroethyl)amino)-4-methylbenzoyl)histidine dihydrochloride (CAS: 52616-31-6) is a chemical compound with molecular formula C20H30Cl2N4O3 and molecular weight 445.4 g/mol. Its IUPAC systematic name is [5-[4-(2-amino-2-carboxyethyl)-1H-imidazol-1-ium-1-carbonyl]-2-methylphenyl]-dipropylazanium dichloride. Topological Polar Surface Area 102.0 A2 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 7 Rotatable Bonds 9 Exact Mass 444.1695 Heavy Atoms 29 Complexity 584.0 InChI Key: MIOHZNFLNIQUBB-UHFFFAOYSA-N. SMILES: CCC[NH+](CCC)C1=C(C=CC(=C1)C(=O)[NH+]2C=C(N=C2)CC(C(=O)O)N)C.[Cl-].[Cl-].

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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