Geometry & MOs

Info

ID:	411138
PubChem CID:	135083948
Reduced:	N7O7C27H37 (1)
Stoich.:	A7B7C27D37 (1)
Weight, g/mol:	524.165094
ΔH_f, kcal/mol:	-229.87
Dipole, Da:	9.2
IP(EA), eV:	-8.9(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methylbenzenesulfonic acid;N'-phenylmethoxypropane-1,3-diamine

Drug info:

PubChemData

Smile

CCC(C)[C@H]1C(=O)N[C@H](C(=O)N2[C@@H]([C@H]([C@@H](CN2)O)O)C(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)CC4=CN=CN4

DOS

IR

Vibrations