Geometry & MOs

Info

ID:

181402

PubChem CID:

76743166

Reduced:

O3C25H42 (1)

Stoich.:

A3B25C42 (1)

Weight, g/mol:

701.337281

ΔHf, kcal/mol:

-126.36

Dipole, Da:

5.63

IP(EA), eV:

 -8.99(1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

6-[2-[6,9,20-triethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]imidazol-1-yl]hexanoic acid

Drug info:

PubChemData

Smile

CC1CC2C(CO2)(C3C1(C(C(C4=C(C(CC(C3C)(C4(C)C)O)C)C)C)O)C)C

DOS

IR

Vibrations