Geometry & MOs

Info

ID:	136003
PubChem CID:	51963982
Reduced:	S2N5C18H22 (1)
Stoich.:	A2B5C18D22 (1)
Weight, g/mol:	354.084713
ΔH_f, kcal/mol:	134.91
Dipole, Da:	16.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.966055
Charge, e:	1

Chem-info

IUPAC name:

1,3-benzothiazol-2-ylmethyl-methyl-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]azanium

Drug info:

PubChemData

Smile

C1C[NH+](CCN(C1)CC2=CC=CS2)CC3=CSC(=N3)C4=NC=CC=N4

DOS

IR

Vibrations