Geometry & MOs

Info

ID:	402248
PubChem CID:	135055206
Reduced:	CoNSB2O7C36H49 (1)
Stoich.:	ABCD2E7F36G49 (1)
Weight, g/mol:	345.209264
ΔH_f, kcal/mol:	-396.36
Dipole, Da:	19.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.027012
Charge, e:	0

Chem-info

IUPAC name:

3-tert-butyl-1-(2-methoxynaphthalen-1-yl)-5,6,7,8-tetrahydroisoquinoline

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=C3CN(CC3=C([C@@H]4[C@H]2CCC4=O)B5OC(C(O5)(C)C)(C)C)S(=O)(=O)C6=CC=C(C=C6)C.[CH3-].C1=C[CH]C=C1.[Co]

DOS

IR

Vibrations