Geometry & MOs

Info

ID:	411776
PubChem CID:	135084621
Reduced:	NOCl2C13H14 (2)
Stoich.:	ABC2D13E14 (2)
Weight, g/mol:	632.211171
ΔH_f, kcal/mol:	-59.62
Dipole, Da:	4.88
IP(EA), eV:	-9.04(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(S)-[5-ethenyl-1-[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzenesulfonate;chloride

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

CC1(CC([C@@H](O1)[C@H]2C(CC(O2)(C)C)N=CC3=C(C=CC=C3Cl)Cl)N=CC4=C(C=CC=C4Cl)Cl)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

CC1(CC([C@@H](O1)[C@H]2C(CC(O2)(C)C)N=CC3=C(C=CC=C3Cl)Cl)N=CC4=C(C=CC=C4Cl)Cl)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):