Geometry & MOs

Info

ID:	176005
PubChem CID:	75981406
Reduced:	SN2O4C22H32 (1)
Stoich.:	AB2C4D22E32 (1)
Weight, g/mol:	425.211018
ΔH_f, kcal/mol:	-155.1
Dipole, Da:	4.71
IP(EA), eV:	-8.82(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(1-ethylpiperidin-1-ium-3-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate

Drug info:

PubChemData

Smile

CCN1CCCC(C1)OC(=O)C=CC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

DOS

IR

Vibrations