Geometry & MOs

Info

ID:	14315
PubChem CID:	409078
Reduced:	NOC8H12 (4)
Stoich.:	ABC8D12 (4)
Weight, g/mol:	552.367556
ΔH_f, kcal/mol:	12.12
Dipole, Da:	22.89
IP(EA), eV:	-6.43(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-[(4-nitrophenyl)methyl]-4-[2-[1-[(4-nitrophenyl)methyl]-1-propylpiperidin-1-ium-4-yl]ethyl]-1-propylpiperidin-1-ium

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

CCC[N+]1(CCC(CC1)CCC2CC[N+](CC2)(CCC)CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-]

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

CCC[N+]1(CCC(CC1)CCC2CC[N+](CC2)(CCC)CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):