Geometry & MOs

Info

ID:	170093
PubChem CID:	75196194
Reduced:	N2O2C23H27 (1)
Stoich.:	A2B2C23D27 (1)
Weight, g/mol:	383.158195
ΔH_f, kcal/mol:	-28.93
Dipole, Da:	4.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.301342
Charge, e:	1

Chem-info

IUPAC name:

3-ethyl-5-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]benzo[g][1,3]benzothiazole

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1C=CC3=CC=C(C=C3)N(C)C)C)C

DOS

IR

Vibrations