Geometry & MOs

Info

ID:	189000
PubChem CID:	77801890
Reduced:	O2N5C24H30 (1)
Stoich.:	A2B5C24D30 (1)
Weight, g/mol:	409.284161
ΔH_f, kcal/mol:	-12.68
Dipole, Da:	2.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.902445
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(5-benzyl-4,5-dihydro-1H-imidazol-2-yl)-4-(propylamino)-1H-imidazol-2-yl]-1,4-dimethylcyclohexan-1-ol

Drug info:

PubChemData

Smile

CCC[N+]1=C2C(=NC(=N2)C3(CCC(CC3)(C)O)C)C4=NC(CN4C1=O)C5=CC=CC=C5

DOS

IR

Vibrations