Geometry & MOs

Info

ID:	193842
PubChem CID:	78446348
Reduced:	O2N3C15H30 (1)
Stoich.:	A2B3C15D30 (1)
Weight, g/mol:	383.183164
ΔH_f, kcal/mol:	-93.15
Dipole, Da:	5.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752655
Charge, e:	1

Chem-info

IUPAC name:

1-[[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methylideneamino]-3-phenylurea

Drug info:

PubChemData

Smile

CC1CCCC(N1C(=O)NCCC[NH+]2CCOCC2)C

DOS

IR

Vibrations