Geometry & MOs

Info

ID:

311185

PubChem CID:

126589809

Reduced:

O2N3C33H41 (1)

Stoich.:

A2B3C33D41 (1)

Weight, g/mol:

527.312347

ΔHf, kcal/mol:

-61.5

Dipole, Da:

6.35

IP(EA), eV:

 -8.93(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(Z)-2-(4,4-dimethylpiperidin-1-yl)-5-nitrosohex-2-enyl]-2-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2CCC3=C(C2)C=CC(=C3)C4=C(C(=C(N=C4C)C)CC(=O)O)N5CCC(CC5)(C)C

DOS

IR

Vibrations