Geometry & MOs

Info

ID:

448458

PubChem CID:

135291072

Reduced:

SN5O9C30H53 (1)

Stoich.:

AB5C9D30E53 (1)

Weight, g/mol:

796.378458

ΔHf, kcal/mol:

-421.06

Dipole, Da:

19.93

IP(EA), eV:

 -9.14(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[3,6-dicarboxy-7-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylcarbamoyl]-2,4,4,8,8-pentamethylnonanoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

Drug info:

PubChemData

Smile

CC(C(C(=O)NCCC1=CN=CN1)C(C)(C)CC(C(C(=O)O)C(C)(C)C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C(=O)O

DOS

IR

Vibrations