Geometry & MOs

Info

ID:	10649
PubChem CID:	106057
Reduced:	S2N3O8H19C22 (1)
Stoich.:	A2B3C8D19E22 (1)
Weight, g/mol:	517.061357
ΔH_f, kcal/mol:	-242.53
Dipole, Da:	4.31
IP(EA), eV:	-8.85(-2.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-amino-4-[4-(methylaminomethyl)-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

Drug info:

PubChemData

Smile

CNCC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations