Geometry & MOs

Info

ID:	167279
PubChem CID:	74802040
Reduced:	N3O4C29H38 (1)
Stoich.:	A3B4C29D38 (1)
Weight, g/mol:	516.26108
ΔH_f, kcal/mol:	-111.39
Dipole, Da:	2.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.900291
Charge, e:	1

Chem-info

IUPAC name:

N-[[2-(dimethylamino)-5,8-dimethoxyquinolin-1-ium-3-yl]methyl]-N-(oxolan-2-ylmethyl)-4-pyrazol-1-ylbenzamide

Drug info:

PubChemData

Smile

CC1(C2CC=C(C1C2)C[NH+]3CCC4=C(C(=CC(=O)N4CC3)OC)C(=O)NCC5=CC=CC=C5OC)C

DOS

IR

Vibrations