Geometry & MOs

Info

ID:

185488

PubChem CID:

77303043

Reduced:

N7O7C46H57 (1)

Stoich.:

A7B7C46D57 (1)

Weight, g/mol:

553.200848

ΔHf, kcal/mol:

-255.74

Dipole, Da:

4.07

IP(EA), eV:

 -8.69(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-(1,1-dihydroxythian-4-yl)-3-[(3,4-dimethoxyphenyl)methyl]-6-phenylmethoxy-4aH-quinazolin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C(CC4=CC=C(C=C4)NC(=O)C5CCCN5C(=O)C(C(C)C)NC(=O)OC)C6=CC=CC=C6)NC(=O)OC

DOS

IR

Vibrations