Geometry & MOs

Info

ID:	88548
PubChem CID:	49955383
Reduced:	BrClSN5C17H18 (1)
Stoich.:	ABCD5E17F18 (1)
Weight, g/mol:	554.062387
ΔH_f, kcal/mol:	157.82
Dipole, Da:	5.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-2

Chem-info

IUPAC name:

N-[[4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl]methyl]-N'-(7-chloroquinolin-4-yl)ethane-1,2-diamine;dichloride

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=NN=N2)SCCCNCC3=CC=C(C=C3)Br.[Cl-]

DOS

IR

Vibrations