Geometry & MOs

Info

ID:	163213
PubChem CID:	57654833
Reduced:	Cl2O2N3H33C38 (2)
Stoich.:	A2B2C3D33E38 (2)
Weight, g/mol:	285.96058
ΔH_f, kcal/mol:	308.15
Dipole, Da:	21.33
IP(EA), eV:	-6.31(-2.26)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

naphthalene-1,8-disulfonate

Drug info:

Smile

CC1(C2=C([N+](=C1/C=C/C=C\3/N(C4=CC(=C(C(=C4C3(CC5=CC=CC=C5)C)Cl)[N+](=O)[O-])Cl)C)CC6=CC=C(C=C6)C[N+]7=C(C(C8=C7C=CC9=CC=CC=C89)(C)C)/C=C/C=C\1/N(C3=CC(=C(C(=C3C1(CC1=CC=CC=C1)C)Cl)[N+](=O)[O-])Cl)C)C=CC1=CC=CC=C21)C

DOS

IR

Vibrations