Geometry & MOs

Info

ID:	137924
PubChem CID:	52284027
Reduced:	ClSN2C16H20 (1)
Stoich.:	ABC2D16E20 (1)
Weight, g/mol:	435.250849
ΔH_f, kcal/mol:	74.97
Dipole, Da:	5.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.993824
Charge, e:	1

Chem-info

IUPAC name:

1-[(1-benzylpyrazol-4-yl)methyl]-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyridin-1-ium-3-yl]-1-methylurea

Drug info:

PubChemData

Smile

CCC1=NC(=CS1)C[NH+](CC2=CC=C(C=C2)Cl)C3CC3

DOS

IR

Vibrations