Geometry & MOs

Info

ID:	192982
PubChem CID:	78331345
Reduced:	S2O3N7C23H33 (1)
Stoich.:	A2B3C7D23E33 (1)
Weight, g/mol:	445.054429
ΔH_f, kcal/mol:	-70.82
Dipole, Da:	5.6
IP(EA), eV:	-8.48(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,3-bis(3-chlorophenyl)-5,7,7-trimethyl-2-sulfanylidene-4aH-pyrano[2,3-d]pyrimidin-1-ium-4-one

Drug info:

PubChemData

Smile

CCCCN1C(C(C(=O)NC1=O)N(CCC(C)C)C(=O)CSC2=NN=C(S2)NC3=CC=CC=C3)N

DOS

IR

Vibrations