Geometry & MOs

Info

ID:	173901
PubChem CID:	75696262
Reduced:	O2N4C19H29 (1)
Stoich.:	A2B4C19D29 (1)
Weight, g/mol:	420.276336
ΔH_f, kcal/mol:	-33.22
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753446
Charge, e:	1

Chem-info

IUPAC name:

2-(1H-imidazol-5-yl)ethyl-[[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]azanium

Drug info:

PubChemData

Smile

C[NH+]1C2CCN(C2C(=O)NCC1CCC(=O)NCC3=CC=CC=C3)C

DOS

IR

Vibrations