Geometry & MOs

Info

ID:	181419
PubChem CID:	76745592
Reduced:	N4C15H19 (1)
Stoich.:	A4B15C19 (1)
Weight, g/mol:	854.290963
ΔH_f, kcal/mol:	89.89
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.194712
Charge, e:	-1

Chem-info

IUPAC name:

sodium;3-[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]-2-methylphenyl]methyl]-N-ethyl-3-methylanilino]methyl]benzenesulfonate

Drug info:

PubChemData

Smile

CN(C1=CC=CC=C1)N=CC2=CC=[N+](C=C2)CCN

DOS

IR

Vibrations