Geometry & MOs

Info

ID:	185412
PubChem CID:	77297634
Reduced:	O2N3C21H32 (1)
Stoich.:	A2B3C21D32 (1)
Weight, g/mol:	403.249787
ΔH_f, kcal/mol:	-70.66
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754951
Charge, e:	1

Chem-info

IUPAC name:

2-[6-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-benzoxazole

Drug info:

PubChemData

Smile

CC1CCC[N+]1(C2CCNC2)C3=CC4=C(CCN(CC4)C(=O)OC)C=C3

DOS

IR

Vibrations