Geometry & MOs

Info

ID:	10915
PubChem CID:	108959
Reduced:	N2S2O8H32C33 (1)
Stoich.:	A2B2C8D32E33 (1)
Weight, g/mol:	648.160008
ΔH_f, kcal/mol:	-191.27
Dipole, Da:	8.86
IP(EA), eV:	-8.32(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid

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

C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=[N+]3CCCS(=O)(=O)O)CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)O

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

C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=[N+]3CCCS(=O)(=O)O)CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):