Geometry & MOs

Info

ID:	141411
PubChem CID:	52874744
Reduced:	ClO2N3C24H35 (1)
Stoich.:	AB2C3D24E35 (1)
Weight, g/mol:	414.221523
ΔH_f, kcal/mol:	-84.33
Dipole, Da:	3.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752464
Charge, e:	1

Chem-info

IUPAC name:

2-[(4-propan-2-ylbenzoyl)amino]-N-(1-propylpiperidin-1-ium-4-yl)thiophene-3-carboxamide

Drug info:

PubChemData

Smile

CCC[NH+]1CCC(CC1)NC(=O)[C@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations