Geometry & MOs

Info

ID:	1562
PubChem CID:	4695
Reduced:	N2S2O6C27H33 (1)
Stoich.:	A2B2C6D27E33 (1)
Weight, g/mol:	545.178004
ΔH_f, kcal/mol:	-186.29
Dipole, Da:	3.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.111067
Charge, e:	1

Chem-info

IUPAC name:

[4-[[4-(diethylamino)phenyl]-(2,5-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

Drug info:

PubChemData

Smile

CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations