Geometry & MOs

Info

ID:	229651
PubChem CID:	87568319
Reduced:	NTiCl2H26C29 (1)
Stoich.:	ABC2D26E29 (1)
Weight, g/mol:	258.183109
ΔH_f, kcal/mol:	146.76
Dipole, Da:	5.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.226573
Charge, e:	0

Chem-info

IUPAC name:

2-(2-ethylbutyl)-2,5-dimethylhexanedioic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)[N-]CC2=CC=CC=C2C3=CC=CC4=C3CC5=CC=CC=C54)C.[Cl-].[Cl-].[Ti+3]

DOS

IR

Vibrations