Geometry & MOs

Info

ID:	291331
PubChem CID:	111978653
Reduced:	BrFIO2N4C16H25 (1)
Stoich.:	ABCD2E4F16G25 (1)
Weight, g/mol:	445.30529
ΔH_f, kcal/mol:	-123.14
Dipole, Da:	2.04
IP(EA), eV:	-9.27(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCCNC(=NC)NCC1=C(C=C(C=C1)Br)F.I

DOS

IR

Vibrations