Geometry & MOs

Info

ID:	133132
PubChem CID:	51481584
Reduced:	SO2N5C21H29 (1)
Stoich.:	AB2C5D21E29 (1)
Weight, g/mol:	371.214367
ΔH_f, kcal/mol:	21.83
Dipole, Da:	18.3
IP(EA), eV:	-5.69(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-(3,4-dimethylphenyl)-3-[[6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-yl]methyl]thiourea

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC2=C[NH+]=C(C=C2)N3CC[NH+](CC3)C

DOS

IR

Vibrations