Geometry & MOs

Info

ID:	47118
PubChem CID:	10529722
Reduced:	O5C32H46 (1)
Stoich.:	A5B32C46 (1)
Weight, g/mol:	510.389354
ΔH_f, kcal/mol:	-260.48
Dipole, Da:	6.01
IP(EA), eV:	-9.48(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C/C(=C/O)/C(=O)C5(C)C)C)C)(C)C)C(=O)OC

DOS

IR

Vibrations