Geometry & MOs

Info

ID:	2778
PubChem CID:	8507
Reduced:	NaN2S2O6C27H31 (1)
Stoich.:	AB2C2D6E27F31 (1)
Weight, g/mol:	566.152123
ΔH_f, kcal/mol:	-128.41
Dipole, Da:	36.89
IP(EA), eV:	-8.45(-2.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

sodium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate

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

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]

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

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):