Geometry & MOs

Info

ID:	312850
PubChem CID:	126609213
Reduced:	ClO3N8C24H32 (1)
Stoich.:	AB3C8D24E32 (1)
Weight, g/mol:	507.319598
ΔH_f, kcal/mol:	-57.65
Dipole, Da:	1.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781346
Charge, e:	1

Chem-info

IUPAC name:

3-amino-N-[[5-(4-butylpiperazine-1-carbonyl)-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-methylpyrazine-2-carboxamide

Drug info:

PubChemData

Smile

CCN1C2=C(C=CC(=C2)C(=O)NCCN3CCOCC3)[N+](=C1CNC(=O)C4=NC(=CN=C4N)Cl)CC

DOS

IR

Vibrations