Nom: O-allyl-N-benzylcinchonidinium bromide
SMILES:
C=CCO[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N+]1(Cc1ccccc1)C[C@@H]2C=C.[Br-]Molecular Processing
Molecular formula
C29H33BrN2O
Molecular weight
505.5
Exact mass
504.1776
XLogP
3.09
TPSA
22.12
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
8
Heavy atoms
33
Rings
6
Aromatic rings
3
Saturated rings
3
Aliphatic rings
3
Stereo centers
5
Undefined stereo
1
Formal charge
0
Heteroatoms
4
Covalent units
2
Fraction Csp3
0.345
Molar refractivity
130.97
Supplementary Information
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