Geometry & MOs

Info

ID:	193740
PubChem CID:	78433994
Reduced:	SO3N5C20H26 (1)
Stoich.:	AB3C5D20E26 (1)
Weight, g/mol:	359.244701
ΔH_f, kcal/mol:	-16.57
Dipole, Da:	9.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760818
Charge, e:	1

Chem-info

IUPAC name:

2-methoxy-6-[4-(4-methylpiperazin-4-ium-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NN=C(C)C3=CN=CC=C3

DOS

IR

Vibrations