Geometry & MOs

Info

ID:	328030
PubChem CID:	126691799
Reduced:	N4O5F6H28C31 (1)
Stoich.:	A4B5C6D28E31 (1)
Weight, g/mol:	307.171834
ΔH_f, kcal/mol:	-416.41
Dipole, Da:	9.11
IP(EA), eV:	-8.98(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-N'-[(1E)-1-(5-hydroxysulfanyl-1-methyl-2,3-dihydropyridin-6-ylidene)-2-methylidenebut-3-enyl]-1-N,1-N,1-N'-trimethylethene-1,1-diamine

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H]1[C@H](OC(=O)N1CC2=NC(=NC=C2C3=C(C=CC(=C3)C4CC4C(=O)O)OC)N5CCC5)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C[C@H]1[C@H](OC(=O)N1CC2=NC(=NC=C2C3=C(C=CC(=C3)C4CC4C(=O)O)OC)N5CCC5)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):