Geometry & MOs

Info

ID:	159330
PubChem CID:	57269578
Reduced:	N3O3H23C28 (1)
Stoich.:	A3B3C23D28 (1)
Weight, g/mol:	430.133771
ΔH_f, kcal/mol:	-36.78
Dipole, Da:	8.01
IP(EA), eV:	-8.39(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-methoxy-4-N-(4-phenylmethoxyphenyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazol-5-ium-2,4-diamine

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=C(N2)C=C3C4=C(C=CC(=C4)C(=O)O)NC3=O)CC5=NC=CC6=CC=CC=C65

DOS

IR

Vibrations