Geometry & MOs

Info

ID:	224856
PubChem CID:	85488184
Reduced:	BrNOC25H35 (1)
Stoich.:	ABCD25E35 (1)
Weight, g/mol:	414.27969
ΔH_f, kcal/mol:	-7.42
Dipole, Da:	9.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.864872
Charge, e:	1

Chem-info

IUPAC name:

4-(azepan-1-ium-1-yl)-2-(4-methylphenyl)-1,3-diphenylbutan-2-ol

Drug info:

PubChemData

Smile

CC(C)CCC(C1=CC=C(C=C1)Br)(C(C[NH+]2CCCCC2)C3=CC=CC=C3)O

DOS

IR

Vibrations