Geometry & MOs

Info

ID:

161468

PubChem CID:

57391752

Reduced:

N9O11C51H71 (1)

Stoich.:

A9B11C51D71 (1)

Weight, g/mol:

543.17461

ΔHf, kcal/mol:

-433.47

Dipole, Da:

7.42

IP(EA), eV:

 -8.93(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine;bromide

Drug info:

PubChemData

Smile

CCCCCCCOC1=CC2=C(C=C1)C=C(C=C2)C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)N)CCC6=CC=C(C=C6)O)[C@H](C)O)N

DOS

IR

Vibrations