Geometry & MOs

Info

ID:	37814
PubChem CID:	8024774
Reduced:	NO4C21H26 (1)
Stoich.:	AB4C21D26 (1)
Weight, g/mol:	420.253869
ΔH_f, kcal/mol:	-100.49
Dipole, Da:	2.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.123881
Charge, e:	1

Chem-info

IUPAC name:

[4-[(2S)-2-hydroxy-2-(2,4,5-trimethylphenyl)ethoxy]-3-methoxyphenyl]methyl-(2-phenylethyl)azanium

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C(=C1)C[C@H](O2)C)C[NH2+]C[C@@H]3COC4=CC=CC=C4O3

DOS

IR

Vibrations