Geometry & MOs

Info

ID:	167171
PubChem CID:	74790382
Reduced:	O3N5C23H34 (1)
Stoich.:	A3B5C23D34 (1)
Weight, g/mol:	413.315461
ΔH_f, kcal/mol:	-78.97
Dipole, Da:	5.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.170877
Charge, e:	2

Chem-info

IUPAC name:

N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-3-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-1-ium-4-yl]propanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C[NH+]2CCNC(=O)C2CC(=O)N(CC3=NC=CN3C)C(C)C)OC

DOS

IR

Vibrations