Geometry & MOs

Info

ID:	442263
PubChem CID:	135250892
Reduced:	S2N4O12H32C35 (1)
Stoich.:	A2B4C12D32E35 (1)
Weight, g/mol:	562.229014
ΔH_f, kcal/mol:	-217.15
Dipole, Da:	5.29
IP(EA), eV:	-8.79(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[bis[4-(benzylamino)-2-methylphenyl]methyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)NCC2=CC=C(C=C2)[N+](=O)[O-])C(C3=C(C=C(C=C3)NCC4=CC=C(C=C4)[N+](=O)[O-])OC)C5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations