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Reference substances

Reference substances

IUPAC name:
N-benzylphenethylammonium diacetate

Inventory

EC number:
302-174-6
EC name:
N-benzylphenethylammonium diacetate
CAS number:
94094-72-1
CAS number:
94094-72-1
Synonyms
Names:
N-Benzyl-2-phenylethylamin-diacetat
Identifier:
other: SMILES notation
CC(=O)[O-].CC(=O)[O-].[NH3+]CCc1ccccc1Cc2ccccc2.[NH3+]CCc3ccccc3Cc4ccccc4
Identifier:
other: InChl
InChI=1/2C15H17N.2C2H4O2/c2*16-11-10-14-8-4-5-9-15(14)12-13-6-2-1-3-7-13;2*1-2(3)4/h2*1-9H,10-12,16H2;2*1H3,(H,3,4)

Molecular and structural information

Molecular formula:
C15H17N.2C2H4O2
Molecular weight:
542.708
SMILES notation:
CC([O-])=O.CC(O)=O.C1(CC[NH2+]CC2=CC=CC=C2)=CC=CC=C1
InChl:
InChI=1S/C15H17N.2C2H4O2/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;2*1-2(3)4/h1-10,16H,11-13H2;2*1H3,(H,3,4)
Structural formula:
Chemical structure

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