Geometry & MOs

Info

ID:	134057
PubChem CID:	51634832
Reduced:	OF2N3C18H28 (1)
Stoich.:	AB2C3D18E28 (1)
Weight, g/mol:	433.30529
ΔH_f, kcal/mol:	-115.57
Dipole, Da:	3.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755741
Charge, e:	2

Chem-info

IUPAC name:

[3-[(2R)-2-hydroxy-3-(4-methyl-1,4-diazepan-1-ium-1-yl)propoxy]-4-methoxyphenyl]methyl-[2-(2-methylimidazol-1-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CCNC(=O)[C@@H]1C[C@H](C[NH+]1CC(C)C)NCC2=C(C=CC(=C2)F)F

DOS

IR

Vibrations