Geometry & MOs

Info

ID:	44533
PubChem CID:	10503928
Reduced:	Cl2O7H20C21 (1)
Stoich.:	A2B7C20D21 (1)
Weight, g/mol:	328.181373
ΔH_f, kcal/mol:	-246.82
Dipole, Da:	1.76
IP(EA), eV:	-8.75(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

13-methyl-3,23-diaza-13-azoniahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-2(10),4,6,8,16(24),17,19,21-octaene

Drug info:

PubChemData

Smile

COC1=C(C(=C(C(=C1Cl)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)Cl)OC)O

DOS

IR

Vibrations