Geometry & MOs

Info

ID:

175154

PubChem CID:

75862563

Reduced:

O2N7H18C21 (1)

Stoich.:

A2B7C18D21 (1)

Weight, g/mol:

336.210959

ΔHf, kcal/mol:

166.69

Dipole, Da:

6.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.127640

Charge, e:

 1

Chem-info

IUPAC name:

dimethyl-[3-methyl-1-[[(3-methylsulfanylphenyl)carbamoylamino]methyl]cyclohexyl]azanium

Drug info:

PubChemData

Smile

CC1=NOC2=C1C(=CC(=N2)C3=CC=CC=C3)C(=NC4=CC=C(C=C4)C5NNNN5)[O-]

DOS

IR

Vibrations