Geometry & MOs

Info

ID:

190401

PubChem CID:

77997549

Reduced:

O2N8C17H21 (1)

Stoich.:

A2B8C17D21 (1)

Weight, g/mol:

542.13895

ΔHf, kcal/mol:

50.07

Dipole, Da:

4.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.787560

Charge, e:

 2

Chem-info

IUPAC name:

2-[2-(3-aminopiperidin-1-ium-1-ylidene)-6-[(4-bromo-2-cyanophenyl)methyl]-1-ethyl-4,7-dioxoimidazo[4,5-d]pyridazin-1-ium-5-yl]-N-methylacetamide

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1)CN2C(=O)C3=NC(=[N+]4CCCC(C4)N)N=C3C(=O)N2C

DOS

IR

Vibrations