Geometry & MOs

Info

ID:	134242
PubChem CID:	51667184
Reduced:	NSO5C30H35 (1)
Stoich.:	ABC5D30E35 (1)
Weight, g/mol:	450.345758
ΔH_f, kcal/mol:	-169.05
Dipole, Da:	7.93
IP(EA), eV:	-8.05(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-3-[4-[(2S)-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@H](C)OC(=O)C1=C(NC2=C([C@@H]1C3=CC=C(C=C3)SC)C(=O)C[C@@H](C2)C4=CC(=C(C=C4)OC)OC)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@H](C)OC(=O)C1=C(NC2=C([C@@H]1C3=CC=C(C=C3)SC)C(=O)C[C@@H](C2)C4=CC(=C(C=C4)OC)OC)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):