Geometry & MOs

Info

ID:	412444
PubChem CID:	135085339
Reduced:	ClON3C21H22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	433.194855
ΔH_f, kcal/mol:	55.38
Dipole, Da:	25.24
IP(EA), eV:	-7.14(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(9S)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;tetrafluoroborate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C=[N+]3C4[C@H](CC5=CC=CC=C45)OCC3=N2)C.[Cl-]

DOS

IR

Vibrations