Geometry & MOs

Info

ID:

188528

PubChem CID:

77728513

Reduced:

ClO4N7C36H56 (1)

Stoich.:

AB4C7D36E56 (1)

Weight, g/mol:

689.439531

ΔHf, kcal/mol:

-201.3

Dipole, Da:

7.63

IP(EA), eV:

 -8.91(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-(3,5-dimethylpyrazolidin-4-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

Drug info:

PubChemData

Smile

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=C(N(N=C3C)C4=CC=C(C=C4)C(=O)NCCN(C)C)C)C(C5CCCCC5)O.Cl

DOS

IR

Vibrations