Geometry & MOs

Info

ID:	217853
PubChem CID:	85088493
Reduced:	O5C25H32 (1)
Stoich.:	A5B25C32 (1)
Weight, g/mol:	407.197082
ΔH_f, kcal/mol:	-198.85
Dipole, Da:	5.19
IP(EA), eV:	-8.45(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(1,6,6,9,9-pentamethyl-2,4-dioxo-7,8-dihydro-4aH-benzo[g]quinazolin-1-ium-3-yl)benzoic acid

Drug info:

PubChemData

Smile

CC(=CCC1C(CC2C(C1O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)CC=C(C)C)O)C

DOS

IR

Vibrations