Geometry & MOs

Info

ID:	164798
PubChem CID:	74454705
Reduced:	ClNO3C21H25 (1)
Stoich.:	ABC3D21E25 (1)
Weight, g/mol:	424.330108
ΔH_f, kcal/mol:	-49.09
Dipole, Da:	22.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.020571
Charge, e:	2

Chem-info

IUPAC name:

[3-[3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-(2-methoxyethyl)-propan-2-ylazanium

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C[NH+]2CCCC(C2)C(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations