Geometry & MOs

Info

ID:	166378
PubChem CID:	74679983
Reduced:	S2N4O4C25H25 (1)
Stoich.:	A2B4C4D25E25 (1)
Weight, g/mol:	438.214129
ΔH_f, kcal/mol:	-36.54
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.059031
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[3-[2-cyano-3-(ethylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxo-5H-pyrido[1,2-a]pyrimidin-5-ium-2-yl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C(=O)C(=CC3=C(N=C4C=CC=C[NH+]4C3=O)NCC5CCCO5)SC2=S

DOS

IR

Vibrations