이름: 1-methyl-3-{N-[[β-[3,4-bis(isobutyryloxy)phenyl]ethyl]]}carbamoylpyridinium trifluoroacetate
SMILES:
CC(C)C(=O)Oc1ccc(CCNC(=O)c2ccc[n+](C)c2)cc1OC(=O)C(C)C.O=C([O-])C(F)(F)FMolecular Processing
Molecular formula
C25H29F3N2O7
Molecular weight
526.51
Exact mass
526.1927
XLogP
1.9
TPSA
125.71
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
37
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
12
Covalent units
2
Fraction Csp3
0.4
Molar refractivity
122.11
Supplementary Information
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