Geometry & MOs

Info

ID:

434430

PubChem CID:

135174916

Reduced:

S2F3N8O14C60H73 (1)

Stoich.:

A2B3C8D14E60F73 (1)

Weight, g/mol:

495.487612

ΔHf, kcal/mol:

-596.45

Dipole, Da:

8.91

IP(EA), eV:

 -8.85(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(4-tert-butylpiperazin-1-yl)-N-[3-[2-(4-tert-butylpiperazin-1-yl)ethoxy]propyl]-2,5-dimethylhexan-2-amine

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCOCCOC4=CC=C(C=C4)C5=CC6=C(NC=C6C(=O)C7=C(C=CC(=C7F)NS(=O)(=O)N8CC[C@H](C8)F)F)N=C5)O

DOS

IR

Vibrations