Geometry & MOs

Info

ID:

223764

PubChem CID:

85335540

Reduced:

FSN4O5C27H29 (1)

Stoich.:

ABC4D5E27F29 (1)

Weight, g/mol:

540.26108

ΔHf, kcal/mol:

-180.96

Dipole, Da:

3.49

IP(EA), eV:

 -8.41(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[2-benzyl-5-[(2,2-dimethyl-1-phenylpropyl)amino]-3,6-dioxo-1H-pyridazin-4-yl]-[5-(dimethylcarbamoyl)-6-oxocyclohexa-2,4-dien-1-ylidene]azanium

Drug info:

PubChemData

Smile

CC(=S)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C(=O)C=CC4=CC=C(C=C4)OC(=O)C)F

DOS

IR

Vibrations