Geometry & MOs

Info

ID:	134208
PubChem CID:	51662340
Reduced:	S2N3O4C19H19 (1)
Stoich.:	A2B3C4D19E19 (1)
Weight, g/mol:	513.301822
ΔH_f, kcal/mol:	-70.53
Dipole, Da:	6.58
IP(EA), eV:	-8.15(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-benzyl-4,5-diphenyl-2-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-ylidene]methylamino]pyrrole-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)C2=NN(C(=C2)C3=CC=CS3)[C@@H]4CCS(=O)(=O)C4

DOS

IR

Vibrations