Geometry & MOs

Info

ID:

241

PubChem CID:

2393

Reduced:

NO10C31H33 (2)

Stoich.:

AB10C31D33 (2)

Weight, g/mol:

1158.420893

ΔHf, kcal/mol:

-729.37

Dipole, Da:

10.64

IP(EA), eV:

 -6.49(-2.24)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]azaniumyl]methyl]phenyl]methyl]azanium

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)[NH2+]CC6=CC=C(C=C6)C[NH2+]C7CC(OC(C7O)C)OC8CC(CC9=C8C(=C1C(=C9O)C(=O)C2=C(C1=O)C(=CC=C2)OC)O)(C(=O)C)O)O

DOS

IR

Vibrations