benzyl-[(2,6-dimethylphenyl)carbamoylmethyl]-diethyl-azanium benzoate hydrate
Molecular Formula:
C
28
H
36
N
2
O
4
InChI:
InChI=1/C21H28N2O.C7H6O2.H2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6;/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9);1H2/fC21H29N2O.C7H5O2.H2O/h22H;;/q+1;-1;
InChIKey:
InChIKey=YYMVPVZYUYQSJE-LQFOBRQZCB
SMILES:
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-].O
Names:
benzyl-[(2,6-dimethylphenyl)carbamoylmethyl]-diethyl-azanium benzoate hydrate
Registries:
PubChem CID 168900
PubChem ID 10256880
