Geometry & MOs

Info

ID:

311900

PubChem CID:

126599141

Reduced:

O3N4C30H33 (1)

Stoich.:

A3B4C30D33 (1)

Weight, g/mol:

555.213126

ΔHf, kcal/mol:

-4.02

Dipole, Da:

7.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.228806

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations