Geometry & MOs

Info

ID:	165554
PubChem CID:	74565671
Reduced:	ClON6C22H32 (1)
Stoich.:	ABC6D22E32 (1)
Weight, g/mol:	429.261414
ΔH_f, kcal/mol:	57.12
Dipole, Da:	5.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752381
Charge, e:	1

Chem-info

IUPAC name:

1-[(2,4-dimethoxyphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazin-4-ium

Drug info:

PubChemData

Smile

C1CCC(C1)[NH+]2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=NN=NN4CC5CCCO5

DOS

IR

Vibrations