Geometry & MOs

Info

ID:

32252

PubChem CID:

6436163

Reduced:

O14C47H72 (1)

Stoich.:

A14B47C72 (1)

Weight, g/mol:

498.272987

ΔHf, kcal/mol:

-628.34

Dipole, Da:

6.53

IP(EA), eV:

 -9.38(0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

Drug info:

PubChemData

Smile

C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O[C@@H]1C(C)C

DOS

IR

Vibrations