Geometry & MOs

Info

ID:	14630
PubChem CID:	416402
Reduced:	NSO3H26C27 (1)
Stoich.:	ABC3D26E27 (1)
Weight, g/mol:	444.16334
ΔH_f, kcal/mol:	-51.99
Dipole, Da:	5.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.716318
Charge, e:	1

Chem-info

IUPAC name:

7-ethyl-12-methylbenzo[a]acridin-7-ium;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC[N+]1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C41)C.CC1=CC=C(C=C1)S(=O)(=O)O

DOS

IR

Vibrations