Geometry & MOs

Info

ID:	16159
PubChem CID:	460356
Reduced:	BrN8C28H53 (1)
Stoich.:	AB8C28D53 (1)
Weight, g/mol:	580.35766
ΔH_f, kcal/mol:	22.03
Dipole, Da:	5.83
IP(EA), eV:	-8.57(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[3-bromo-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

Drug info:

PubChemData

Smile

C1CNCCNCCCN(CCNC1)CC2=CC(=CC(=C2)Br)CN3CCCNCCNCCCNCC3

DOS

IR

Vibrations