Geometry & MOs

Info

ID:	13624
PubChem CID:	396250
Reduced:	S2N3O4C32H41 (1)
Stoich.:	A2B3C4D32E41 (1)
Weight, g/mol:	595.253849
ΔH_f, kcal/mol:	-91.31
Dipole, Da:	7.81
IP(EA), eV:	-8.64(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclotridecane

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

DOS

IR

Vibrations