Geometry & MOs

Info

ID:	173696
PubChem CID:	75670943
Reduced:	O2N6C23H31 (1)
Stoich.:	A2B6C23D31 (1)
Weight, g/mol:	401.244033
ΔH_f, kcal/mol:	-28.83
Dipole, Da:	5.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.992545
Charge, e:	1

Chem-info

IUPAC name:

[4-(2-hydroxy-3-morpholin-4-ylpropoxy)-3-methoxyphenyl]methyl-[(2-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=CC(=[NH+]1)C)N2CCN(CC2)C(=O)CC3C(=O)NCCN3CC4=CN=CC=C4

DOS

IR

Vibrations