Geometry & MOs

Info

ID:	133547
PubChem CID:	51546454
Reduced:	O2N5C22H35 (1)
Stoich.:	A2B5C22D35 (1)
Weight, g/mol:	402.2869
ΔH_f, kcal/mol:	-69.37
Dipole, Da:	7.83
IP(EA), eV:	-8.82(0.13)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[[(2R)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]methyl]-4-methyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CN1C(=O)C2CCCCC2N3C1=NN=C3CN4CCC[C@H]4C5CCC(CC5)OC

DOS

IR

Vibrations