Geometry & MOs

Info

ID:	310007
PubChem CID:	126572708
Reduced:	N3O3C29H41 (1)
Stoich.:	A3B3C29D41 (1)
Weight, g/mol:	521.361742
ΔH_f, kcal/mol:	-139.21
Dipole, Da:	6.48
IP(EA), eV:	-8.53(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CNCC4)C=C3

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(C(=C(C(=N1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC4=C(CNCC4)C=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):