Geometry & MOs

Info

ID:

335466

PubChem CID:

127254328

Reduced:

BrOSN3H30C31 (1)

Stoich.:

ABCD3E30F31 (1)

Weight, g/mol:

572.13712

ΔHf, kcal/mol:

68.22

Dipole, Da:

15.81

IP(EA), eV:

 -7.61(-2.42)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2R,3R,4S)-2-(1-adamantyl)-4-(3-bromophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)[C@]4([C@@H]([C@H](C(=C(N4)[S-])C#N)C5=CC(=CC=C5)Br)[N+]6=CC7=CC=CC=C7C=C6)O

DOS

IR

Vibrations