Geometry & MOs

Info

ID:	386960
PubChem CID:	134983513
Reduced:	ZnN4O4H48C58 (1)
Stoich.:	AB4C4D48E58 (1)
Weight, g/mol:	346.11575
ΔH_f, kcal/mol:	234.58
Dipole, Da:	9.78
IP(EA), eV:	-8.75(-1.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-1-iodo-5,5-dimethyl-3-octylidenecyclohexene

Drug info:

Smile

CC1=CC(=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=C(C=C([N-]5)C(=C6C=CC2=N6)C7=CC(=CC(=C7)C)C)/C=C/C=C(C(=O)O)C(=O)O)C8=CC(=CC(=C8)C)C)C=C4)C9=CC(=CC(=C9)C)C)[N-]3)C.[Zn+2]

DOS

IR

Vibrations