Geometry & MOs

Info

ID:

233389

PubChem CID:

89854989

Reduced:

N6O26C47H74 (1)

Stoich.:

A6B26C47D74 (1)

Weight, g/mol:

1141.488752

ΔHf, kcal/mol:

-1086.81

Dipole, Da:

9.58

IP(EA), eV:

 -8.94(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 3

Chem-info

IUPAC name:

2-[1-[5-(2-amino-1-methylimidazol-4-yl)oxy-3-carboxy-3-[2-(3-carboxy-5-ethoxy-3-hydroxy-5-oxopentanoyl)oxy-2-[2-(trimethylazaniumyl)ethoxy]acetyl]oxy-5-oxopentanoyl]oxy-2-[4-[2-(1-carboxypropoxy)-2-oxo-1-[2-(trimethylazaniumyl)ethoxy]ethoxy]-4-oxobutan-2-yl]oxy-2-oxoethoxy]ethyl-trimethylazanium

Drug info:

PubChemData

Smile

CCC(C(=O)[O-])OC(=O)C(OCC[N+](C)(C)C)OC(=O)CC(C)OC(=O)C(OCC[N+](C)(C)C)OC(=O)CC(CC(=O)OC1=CN(C(=N1)N)C)(C(=O)[O-])OC(=O)C(OCC[N+](C)(C)C)OC(=O)CC(CC(=O)OCC)(C(=O)[O-])O

DOS

IR

Vibrations