Geometry & MOs

Info

ID:

435100

PubChem CID:

135180413

Reduced:

S3O12N14C73H84 (1)

Stoich.:

A3B12C14D73E84 (1)

Weight, g/mol:

498.389354

ΔHf, kcal/mol:

-247.11

Dipole, Da:

5.49

IP(EA), eV:

 -9.26(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[5-[2-[[2-[4-(4-methoxybutyl)piperazin-1-yl]acetyl]amino]ethoxy]pentyl]piperazin-1-yl]-N-methylacetamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C4=NSC(=N4)CO[C@@H]5C[C@H](N(C5)C(=O)[C@@H](C6=CC(=NO6)CO[C@@H]7C[C@H](N(C7)C(=O)[C@@H](C8=NN=C(O8)C)C(C)C)C(=O)NCC9=CC=C(C=C9)C1=C(N=CS1)C)C(C)C)C(=O)N[C@@H](C)C1=CC=C(C=C1)C1=CN=CO1)C(C)C)O

DOS

IR

Vibrations