Geometry & MOs

Info

ID:	231326
PubChem CID:	87573479
Reduced:	PSN2O4C30H37 (1)
Stoich.:	ABC2D4E30F37 (1)
Weight, g/mol:	551.213341
ΔH_f, kcal/mol:	-131.57
Dipole, Da:	15.59
IP(EA), eV:	-8.79(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[1-[[tert-butyl(phenyl)phosphoryl]methyl]-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl] 4-methylbenzenesulfonate

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(C=C1)S(=O)(=O)[O-].CC1=CC(=C(C(=C1)C)N2C=C[N+](=C2)CP(=O)(C3=CC=CC=C3)C(C)(C)C)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(C=C1)S(=O)(=O)[O-].CC1=CC(=C(C(=C1)C)N2C=C[N+](=C2)CP(=O)(C3=CC=CC=C3)C(C)(C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):