Geometry & MOs

Info

ID:	174932
PubChem CID:	75834645
Reduced:	O3N4C23H32 (1)
Stoich.:	A3B4C23D32 (1)
Weight, g/mol:	413.328037
ΔH_f, kcal/mol:	-65.12
Dipole, Da:	2.72
IP(EA), eV:	-8.52(-2.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-ium-1-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=NC(=NC(=O)C2C=C1)CN3CCCN(CC3)CC4CCCCC4

DOS

IR

Vibrations