Geometry & MOs

Info

ID:	393400
PubChem CID:	135020430
Reduced:	N2H21C26 (1)
Stoich.:	A2B21C26 (1)
Weight, g/mol:	249.115364
ΔH_f, kcal/mol:	142.17
Dipole, Da:	3.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.252543
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-methylphenyl)methyl]-2-oxidoisoquinolin-2-ium

Drug info:

PubChemData

Smile

CC1=C(N(C2=C1C3=C(C=C2)C(=CC(=N3)C4=CC=CC=C4)C5=CC=C[C+]=C5)C)C

DOS

IR

Vibrations