Geometry & MOs

Info

ID:	223634
PubChem CID:	85335342
Reduced:	PN3O5C22H49 (1)
Stoich.:	AB3C5D22E49 (1)
Weight, g/mol:	472.14476
ΔH_f, kcal/mol:	-337.78
Dipole, Da:	4.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750932
Charge, e:	0

Chem-info

IUPAC name:

5-[(3-ethyl-4-methylphenyl)methylamino]-1-(4-iodobutyl)-3,3a,4,5,6,7a-hexahydro-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCCCCCCC(C(CNP(=O)(O)OCCC[N+](C)(C)C)NC(=O)CCCCC)O

DOS

IR

Vibrations