Geometry & MOs

Info

ID:

440122

PubChem CID:

135230022

Reduced:

O19C108H188 (1)

Stoich.:

A19B108C188 (1)

Weight, g/mol:

253.179027

ΔHf, kcal/mol:

-1052.46

Dipole, Da:

6.48

IP(EA), eV:

 -8.63(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]-N-(hydroxymethyl)acetamide

Drug info:

PubChemData

Smile

CCCCCCCCC1C(O1)CCCCCCCC(=O)OC[C@@H]2C[C@@H](CC(O2)OC3=CC=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C)OC(=O)CCCCCCCC5C(O5)CCCCCCCC)OC(=O)CCCCCCCC6C(O6)CCCCCCCC)OC(=O)CCCCCCCC7C(O7)CCCCCCCC)OC(=O)CCCCCCCC(C)OCCCCCCCC

DOS

IR

Vibrations