Geometry & MOs

Info

ID:

318502

PubChem CID:

126651544

Reduced:

S2N8O11C46H56 (1)

Stoich.:

A2B8C11D46E56 (1)

Weight, g/mol:

780.249067

ΔHf, kcal/mol:

-138.38

Dipole, Da:

2.27

IP(EA), eV:

 -8.58(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

Drug info:

PubChemData

Smile

C[C@@](CCN1CC2=CC(=CN2C1=O)C#CC#CC3C[C@H]3CN(C)C)(C(=O)NO)S(=O)(=O)C.C[C@@](CCN1CC2=CC(=CN2C1=O)C#CC3=CC=C(C=C3)CN4CC(C4)O)(C(=O)NO)S(=O)(=O)C

DOS

IR

Vibrations