Geometry & MOs

Info

ID:	164800
PubChem CID:	74454935
Reduced:	SN2O2C21H25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	303.169525
ΔH_f, kcal/mol:	6.13
Dipole, Da:	3.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.078755
Charge, e:	2

Chem-info

IUPAC name:

[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-2-ium-6-ylidene)amino]-1-phenylethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C2=NC(=C(O2)C)C[NH+]3CCCC3C4=CC(=CC=C4)OC

DOS

IR

Vibrations