Geometry & MOs

Info

ID:	44466
PubChem CID:	10503676
Reduced:	PN5O5C20H28 (1)
Stoich.:	AB5C5D20E28 (1)
Weight, g/mol:	377.179993
ΔH_f, kcal/mol:	-194.77
Dipole, Da:	3.09
IP(EA), eV:	-8.76(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-[(3S,3aS,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-ium-2-ylidene]-methylsulfanylmethanamine

Drug info:

PubChemData

Smile

CCOP(=O)(C(COCC1=CC=CC=C1)OCCN2C=NC3=C(N=CN=C32)N)OCC

DOS

IR

Vibrations