Geometry & MOs

Info

ID:	225969
PubChem CID:	87246507
Reduced:	SN4O7C36H66 (1)
Stoich.:	AB4C7D36E66 (1)
Weight, g/mol:	452.128017
ΔH_f, kcal/mol:	-369.02
Dipole, Da:	12.8
IP(EA), eV:	-9.04(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-ethoxycarbonyloxy-5-(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl)indol-1-ium-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCC(C(=O)[O-])C(CCCCCCCC)(C(=O)[O-])S(=O)(=O)O.CCCCN1C=C[N+](=C1)C.CCCCN1C=C[N+](=C1)C

DOS

IR

Vibrations