Geometry & MOs

Info

ID:	134113
PubChem CID:	51644921
Reduced:	ON4C18H27 (1)
Stoich.:	AB4C18D27 (1)
Weight, g/mol:	454.135601
ΔH_f, kcal/mol:	-7.93
Dipole, Da:	23.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.951058
Charge, e:	1

Chem-info

IUPAC name:

7-chloro-2-[[(4-methoxyphenyl)methyl-[(2R)-1-thiophen-2-ylpropan-2-yl]amino]methyl]-1H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

CC1=CN2C(=NC(=CC2=O)NC3CC([NH2+]C(C3)(C)C)(C)C)C=C1

DOS

IR

Vibrations