Geometry & MOs

Info

ID:	423847
PubChem CID:	135120490
Reduced:	ClO4N7C31H38 (1)
Stoich.:	AB4C7D31E38 (1)
Weight, g/mol:	286.240899
ΔH_f, kcal/mol:	-95.3
Dipole, Da:	8.04
IP(EA), eV:	-8.71(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)C(=O)C4=CC(=C(C=C4)N5CCCC5)Cl

DOS

IR

Vibrations