Geometry & MOs

Info

ID:	173533
PubChem CID:	75649304
Reduced:	ClN4H20C21 (1)
Stoich.:	AB4C20D21 (1)
Weight, g/mol:	363.185472
ΔH_f, kcal/mol:	96.92
Dipole, Da:	3.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.877986
Charge, e:	1

Chem-info

IUPAC name:

cyclohexyl-[5-(4-methoxycarbonyl-3,5-dimethylpyrrol-2-ylidene)-6-methyl-1,3,4-thiadiazinan-2-ylidene]azanium

Drug info:

PubChemData

Smile

CC1=C(C2=[N+](N1)C3=CC=CC=C3C(=N2)NC4CCCC5=CC=CC=C45)Cl

DOS

IR

Vibrations