Geometry & MOs

Info

ID:	45016
PubChem CID:	10507206
Reduced:	N2O2C17H19 (2)
Stoich.:	A2B2C17D19 (2)
Weight, g/mol:	567.346092
ΔH_f, kcal/mol:	-36.29
Dipole, Da:	6.12
IP(EA), eV:	-7.85(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,5,12-tris[(4-methoxyphenyl)methyl]-1,7,9-trimethyl-3,5,12-triazatetracyclo[5.3.1.12,6.04,9]dodecane

Drug info:

PubChemData

Smile

CCC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C=C)C)C)CCC(=O)OC)C(=O)OC)C)C

DOS

IR

Vibrations