Geometry & MOs

Info

ID:	167187
PubChem CID:	74793208
Reduced:	O2N4C25H33 (1)
Stoich.:	A2B4C25D33 (1)
Weight, g/mol:	351.218487
ΔH_f, kcal/mol:	-19.47
Dipole, Da:	2.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753023
Charge, e:	1

Chem-info

IUPAC name:

[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl-(1-pyrimidin-2-ylpiperidin-3-yl)azanium

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N(C)C2CCC[NH+](C2)CCC3=CC=CC=C3)N4CCNC4=O

DOS

IR

Vibrations