Geometry & MOs

Info

ID:

420245

PubChem CID:

135112026

Reduced:

O6N8C35H40 (1)

Stoich.:

A6B8C35D40 (1)

Weight, g/mol:

320.201927

ΔHf, kcal/mol:

-101.28

Dipole, Da:

16.26

IP(EA), eV:

 -9.12(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,6aS)-5-N-[(2-chloro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine

Drug info:

PubChemData

Smile

CC1=CC(=C(O1)C)C(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)COC4=CC=C(C=C4)N5C=NN=N5)N(CCC2)C(=O)C6=CC=CC=C6

DOS

IR

Vibrations