Geometry & MOs

Info

ID:	234598
PubChem CID:	92303139
Reduced:	ON2C29H35 (1)
Stoich.:	AB2C29D35 (1)
Weight, g/mol:	416.122835
ΔH_f, kcal/mol:	15.73
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.075195
Charge, e:	0

Chem-info

IUPAC name:

N-[(1Z,3E,5Z)-5-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)penta-1,3-dienyl]-N-(4-methoxyphenyl)acetamide

Drug info:

PubChemData

Smile

CCCCN([C@H]1CC2CC[N+]1(CC2)CC3=CC=CC=C3)C(=O)C4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations