Geometry & MOs

Info

ID:	13784
PubChem CID:	398176
Reduced:	N3C21H22 (1)
Stoich.:	A3B21C22 (1)
Weight, g/mol:	316.181373
ΔH_f, kcal/mol:	120.02
Dipole, Da:	1.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040409
Charge, e:	1

Chem-info

IUPAC name:

4-[(1,2-dimethylpyrazolo[1,5-a]indol-1-ium-4-ylidene)methyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CC1=[N+](N2C3=CC=CC=C3C(=CC4=CC=C(C=C4)N(C)C)C2=C1)C

DOS

IR

Vibrations