Geometry & MOs

Info

ID:

15031

PubChem CID:

427769

Reduced:

NSC16H22 (1)

Stoich.:

ABC16D22 (1)

Weight, g/mol:

260.147296

ΔHf, kcal/mol:

59.02

Dipole, Da:

3.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.963988

Charge, e:

 1

Chem-info

IUPAC name:

1-methyl-3-(4-tricyclo[5.2.1.03,8]decanylsulfanyl)pyridin-1-ium

Drug info:

PubChemData

Smile

C[N+]1=CC=CC(=C1)SC2CCC3CC4CC3C2C4

DOS

IR

Vibrations