Geometry & MOs

Info

ID:

84760

PubChem CID:

49869730

Reduced:

N4O14C43H78 (1)

Stoich.:

A4B14C43D78 (1)

Weight, g/mol:

330.184447

ΔHf, kcal/mol:

-682.49

Dipole, Da:

9.11

IP(EA), eV:

 -8.72(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-methyl-2-propan-2-yl-2-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]imidazol-4-amine

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]2([C@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)NNC(C)C)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)C)OC(=O)O2)C

DOS

IR

Vibrations