Geometry & MOs

Info

ID:

134000

PubChem CID:

51624872

Reduced:

ClO2N4C21H29 (1)

Stoich.:

AB2C4D21E29 (1)

Weight, g/mol:

383.244701

ΔHf, kcal/mol:

-21.95

Dipole, Da:

3.66

IP(EA), eV:

 -8.94(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[(2S,5aS,8aR)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-1,2,3,4,5a,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-1-ium-2-yl]-N-prop-2-ynylpropanamide

Drug info:

PubChemData

Smile

C[NH+]1[C@@H]2CC[NH+]([C@@H]2C(=O)NC[C@@H]1CCC(=O)NCC#C)CC3=CC(=CC=C3)Cl

DOS

IR

Vibrations