Geometry & MOs

Info

ID:

176203

PubChem CID:

76008644

Reduced:

Cl2N4O7C40H42 (1)

Stoich.:

A2B4C7D40E42 (1)

Weight, g/mol:

709.210375

ΔHf, kcal/mol:

-88.18

Dipole, Da:

42.24

IP(EA), eV:

 -7.07(-2.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[9-[3-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl]methyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;dichloride

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1C3=CC4=C(C=C3)C(=O)C5=C4C=CC(=C5)C[N+]67CC[N+](CC6)(CC7)CC(=O)NC8=CC=CC(=C8)C(=O)C)C(=O)O)C(C)O.[Cl-].[Cl-]

DOS

IR

Vibrations