Geometry & MOs

Info

ID:

141808

PubChem CID:

52931463

Reduced:

O15C40H68 (1)

Stoich.:

A15B40C68 (1)

Weight, g/mol:

407.99239

ΔHf, kcal/mol:

-739.9

Dipole, Da:

2.51

IP(EA), eV:

 -10.04(0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-(4-chloro-2-methylphenyl)-N'-(2-methylbut-3-yn-2-yl)carbamimidothioate;hydroiodide

Drug info:

PubChemData

Smile

CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)C)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)C)O[C@]7(C(C[C@H](CO7)C)O)C

DOS

IR

Vibrations