Geometry & MOs

Info

ID:	49760
PubChem CID:	11533736
Reduced:	NSO5C30H35 (1)
Stoich.:	ABC5D30E35 (1)
Weight, g/mol:	521.347824
ΔH_f, kcal/mol:	-180.7
Dipole, Da:	4.18
IP(EA), eV:	-8.33(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[4-[2-hydroxyethyl(pentan-3-yl)amino]cyclohexyl]amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)/C=C\2/C(=O)NC(=O)S2)OCC3(CCC4=C(O3)C(=C(C(=C4C)OCC=C(C)C)C)C)C

DOS

IR

Vibrations