Geometry & MOs

Info

ID:	174205
PubChem CID:	75739806
Reduced:	BrNO3C16H25 (1)
Stoich.:	ABC3D16E25 (1)
Weight, g/mol:	241.170474
ΔH_f, kcal/mol:	-98.26
Dipole, Da:	7.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.068875
Charge, e:	1

Chem-info

IUPAC name:

[(3,5-dimethylphenyl)-pyridin-3-ylmethyl]-ethylazanium

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Br)C[NH2+]CCCOCC2CCCO2

DOS

IR

Vibrations