Geometry & MOs

Info

ID:

173614

PubChem CID:

75663200

Reduced:

OS2N5C21H32 (1)

Stoich.:

AB2C5D21E32 (1)

Weight, g/mol:

476.342307

ΔHf, kcal/mol:

27.74

Dipole, Da:

4.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.781423

Charge, e:

 1

Chem-info

IUPAC name:

methyl-[(4-methylcyclohexyl)methyl]-[[4-(2-methylcyclohexyl)-5-oxo-1-sulfanylidene-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

CCCN1C2NN(C(=S)N2C3CCCCC3C1=O)C[NH+]4CCCC4C5=CC=CS5

DOS

IR

Vibrations