Geometry & MOs

Info

ID:

311899

PubChem CID:

126599138

Reduced:

N2O7H27C30 (1)

Stoich.:

A2B7C27D30 (1)

Weight, g/mol:

497.255266

ΔHf, kcal/mol:

-179.91

Dipole, Da:

2.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.254000

Charge, e:

 1

Chem-info

IUPAC name:

2-[3-[3-(dimethylamino)azetidin-1-ium-1-ylidene]-6-[3-(dimethylamino)azetidin-1-yl]xanthen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

COC(=O)C1CN(C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5CC(C5)C(=O)OC)C=C4O3)C6=CC=CC=C6C(=O)O

DOS

IR

Vibrations