Geometry & MOs

Info

ID:	411943
PubChem CID:	135084799
Reduced:	N2O2C27H31 (1)
Stoich.:	A2B2C27D31 (1)
Weight, g/mol:	509.1314
ΔH_f, kcal/mol:	12.0
Dipole, Da:	2.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.265705
Charge, e:	0

Chem-info

IUPAC name:

(R)-[5-ethenyl-1-[(2-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C[N+]23CCC(CC2[C@@H](C4=CC=NC5=CC=CC=C45)O)C(C3)C=C

DOS

IR

Vibrations