Geometry & MOs

Info

ID:	428549
PubChem CID:	135167663
Reduced:	SO3N4C26H36 (1)
Stoich.:	AB3C4D26E36 (1)
Weight, g/mol:	281.283098
ΔH_f, kcal/mol:	-106.67
Dipole, Da:	7.34
IP(EA), eV:	-8.99(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[1-(2-methylpropyl)piperidin-4-yl]methyl]-4-propan-2-ylpiperazine

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=C)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O

DOS

IR

Vibrations