Geometry & MOs

Info

ID:	166853
PubChem CID:	74744956
Reduced:	O2N3C15H28 (1)
Stoich.:	A2B3C15D28 (1)
Weight, g/mol:	295.146681
ΔH_f, kcal/mol:	-100.56
Dipole, Da:	1.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759567
Charge, e:	2

Chem-info

IUPAC name:

methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[(3-sulfanylidene-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCC1CCCC[NH+]1CN2C(=O)C(NC2=O)CC(C)C

DOS

IR

Vibrations