Geometry & MOs

Info

ID:	395578
PubChem CID:	135025883
Reduced:	NSO3C9H9 (1)
Stoich.:	ABC3D9E9 (1)
Weight, g/mol:	460.38175
ΔH_f, kcal/mol:	-67.5
Dipole, Da:	2.55
IP(EA), eV:	-9.27(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-1-[3-[4-methyl-3-[2-methylpropyl(prop-2-enyl)amino]pent-1-ynyl]phenyl]-N-(2-methylpropyl)-N-prop-2-enylpent-1-yn-3-amine

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1CSC(=N1)C2=CC=CO2

DOS

IR

Vibrations