Geometry & MOs

Info

ID:	173782
PubChem CID:	75682432
Reduced:	ON2C6H9 (3)
Stoich.:	AB2C6D9 (3)
Weight, g/mol:	348.288912
ΔH_f, kcal/mol:	-15.78
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752217
Charge, e:	2

Chem-info

IUPAC name:

4-[[methyl-[(1-methylpyrrolidin-1-ium-3-yl)methyl]amino]methyl]-2-[(4-methylpiperazin-4-ium-1-yl)methyl]phenol

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)CCNC(=O)CCN2C(=O)C3CC4=C(N3C=N2)C=CO4

DOS

IR

Vibrations