Geometry & MOs

Info

ID:

380445

PubChem CID:

134970896

Reduced:

N6O18C79H91 (1)

Stoich.:

A6B18C79D91 (1)

Weight, g/mol:

1408.61551

ΔHf, kcal/mol:

-327.86

Dipole, Da:

43.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.169120

Charge, e:

 0

Chem-info

IUPAC name:

2-(2-ethoxyethoxy)ethyl 2-[(1E,6Z,11E,18E,23E,28E)-32-[2-[2-[2-[2-[5-[2-[2-[2-(4-formylphenoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]ethoxy]-2-oxoethyl]-14,16,31,33-tetraoxo-3,10,15,20,27,32-hexazanonacyclo[27.5.2.23,6.27,10.212,18.220,23.224,27.013,17.030,34]hexatetraconta-1,4,6,8,11,18,21,23,25,28,35,41-dodecaen-15-yl]acetate

Drug info:

PubChemData

Smile

CCOCCOCCOC(=O)CN1C(=O)C\2C(C1=O)/C/3=C/N4CC/C(=C\5/CC[NH+](C=C5)/C=C/6\C=C/C(=C\[NH+]7CC/C(=C/8\CC[NH+](C=C8)/C=C2\C=C3)/C=C7)/C9C6C(=O)N(C9=O)CC(=O)OCCOCCOCCOC1=CC=CC2=C1C=CC=C2OCCOCCOCCOC1=CC=C(C=C1)C=O)/C=C4

DOS

IR

Vibrations