Geometry & MOs

Info

ID:

132563

PubChem CID:

51379657

Reduced:

SN4O4H29C33 (1)

Stoich.:

AB4C4D29E33 (1)

Weight, g/mol:

442.332119

ΔHf, kcal/mol:

-17.46

Dipole, Da:

13.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.037058

Charge, e:

 1

Chem-info

IUPAC name:

methyl (1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]furan-3-yl]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=C([C@@H](C3=C(CCCC3=N2)[O-])C4=CC=C(C=C4)OCC5=CC=CC=C5)C#N

DOS

IR

Vibrations