Geometry & MOs

Info

ID:	176691
PubChem CID:	76083057
Reduced:	OC28H48 (1)
Stoich.:	AB28C48 (1)
Weight, g/mol:	335.187186
ΔH_f, kcal/mol:	-126.63
Dipole, Da:	2.26
IP(EA), eV:	-9.02(1.57)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[4-(dimethylamino)phenyl]-1-(3-ethyl-3aH-benzotriazol-2-ium-2-ylidene)but-3-en-2-one

Drug info:

PubChemData

Smile

CC(C)C(=CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C

DOS

IR

Vibrations