Geometry & MOs

Info

ID:	40038
PubChem CID:	8143468
Reduced:	SN3O3C18H25 (1)
Stoich.:	AB3C3D18E25 (1)
Weight, g/mol:	414.232757
ΔH_f, kcal/mol:	-64.86
Dipole, Da:	3.12
IP(EA), eV:	-8.68(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-(3-methylbutyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC[C@H]1CCCCN1CN2C(=S)OC(=N2)C3=CC(=CC(=C3)OC)OC

DOS

IR

Vibrations