Geometry & MOs

Info

ID:	44293
PubChem CID:	10502550
Reduced:	SO2N6C21H26 (1)
Stoich.:	AB2C6D21E26 (1)
Weight, g/mol:	426.27701
ΔH_f, kcal/mol:	25.02
Dipole, Da:	1.98
IP(EA), eV:	-8.03(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4,4-trimethylpentyl 4-[4-tert-butyl-2-(methoxymethoxy)phenyl]benzoate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CCN(CC2)CCCSC3=NC4=C(C=CC=N4)C(=O)N3N

DOS

IR

Vibrations