Geometry & MOs

Info

ID:	311918
PubChem CID:	126599394
Reduced:	ClPN7O10C30H45 (1)
Stoich.:	ABC7D10E30F45 (1)
Weight, g/mol:	227.142248
ΔH_f, kcal/mol:	-431.48
Dipole, Da:	6.41
IP(EA), eV:	-9.49(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,6Z)-7-N-ethynyl-7-N,5-dimethyl-6-prop-1-ynyl-4,5-dihydroazocine-7,8-diamine

Drug info:

PubChemData

Smile

CCCCOP(=O)(C(C1=NN=C(O1)C)OC[C@@H]2[C@@H]3[C@H]([C@@H](O2)N4C=NC5=C(N=C(N=C54)Cl)NC(=O)OC(C)(C)C)OC(O3)(C)C)OCCCC

DOS

IR

Vibrations