Geometry & MOs

Info

ID:	175583
PubChem CID:	75924846
Reduced:	O2N3C23H42 (1)
Stoich.:	A2B3C23D42 (1)
Weight, g/mol:	456.216832
ΔH_f, kcal/mol:	-115.01
Dipole, Da:	9.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754042
Charge, e:	1

Chem-info

IUPAC name:

2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl-(oxolan-2-ylmethyl)amino]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2CCCN(C2)C(=O)C3CCCN(C3)C(=O)C(C)(C)C

DOS

IR

Vibrations