Geometry & MOs

Info

ID:	394318
PubChem CID:	135022762
Reduced:	NO2C20H30 (1)
Stoich.:	AB2C20D30 (1)
Weight, g/mol:	544.221821
ΔH_f, kcal/mol:	-63.68
Dipole, Da:	2.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754777
Charge, e:	0

Chem-info

IUPAC name:

3,4-bis[(Z)-(3-hexyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione

Drug info:

PubChemData

Smile

C[C@@H]1C[N+](C[C@]2([C@]1(CC[C@@H]2OC(=O)C3=CC=CC=C3)C)C)(C)C

DOS

IR

Vibrations