Geometry & MOs

Info

ID:	379055
PubChem CID:	134352184
Reduced:	ClO2N4C48H57 (1)
Stoich.:	AB2C4D48E57 (1)
Weight, g/mol:	296.119464
ΔH_f, kcal/mol:	23.27
Dipole, Da:	6.43
IP(EA), eV:	-6.84(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2,3,3-trimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl)butane-1-sulfonate

Drug info:

PubChemData

Smile

CCCCC[N+]1=CC=CC2=C1C=CC3=C2N=C(C3(C)C)/C=C/C4=C(/C(=C/C=C/5\C(C6C(=[N+]5CCCCCC(=O)O)C=CC7=CC=CC=C67)(C)C)/CN(C4)C)Cl

DOS

IR

Vibrations