Geometry & MOs

Info

ID:

437010

PubChem CID:

135213718

Reduced:

O3C18H28 (1)

Stoich.:

A3B18C28 (1)

Weight, g/mol:

498.15194

ΔHf, kcal/mol:

-126.94

Dipole, Da:

2.05

IP(EA), eV:

 -10.01(0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[3-[(3-amino-1,2-dimethylpyrazol-1-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

Drug info:

PubChemData

Smile

C1CCC(=O)CC(CCC(=O)C1)C2CCCC3C(O3)CC2

DOS

IR

Vibrations