Geometry & MOs

Info

ID:

192060

PubChem CID:

78221371

Reduced:

SN5O5C25H26 (1)

Stoich.:

AB5C5D25E26 (1)

Weight, g/mol:

474.159986

ΔHf, kcal/mol:

-122.01

Dipole, Da:

6.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.894583

Charge, e:

 1

Chem-info

IUPAC name:

1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[(2-oxo-4aH-quinolin-4-yl)methylsulfanyl]-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[N+]2=C(N=C3C2C(=O)N(C(=O)N3C)C)SCC(=O)NC4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations