Geometry & MOs

Info

ID:

141983

PubChem CID:

52962557

Reduced:

ClSO3N4C16H16 (1)

Stoich.:

ABC3D4E16F16 (1)

Weight, g/mol:

451.310673

ΔHf, kcal/mol:

-89.92

Dipole, Da:

4.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755988

Charge, e:

 1

Chem-info

IUPAC name:

7-dodecyl-8-hexylsulfanyl-3-methyl-9H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC(=O)CSC1=[N+](C2=C(N1)N(C(=O)NC2=O)C)CC3=CC=C(C=C3)Cl

DOS

IR

Vibrations