Geometry & MOs

Info

ID:	134311
PubChem CID:	51677659
Reduced:	N2O2C29H42 (1)
Stoich.:	A2B2C29D42 (1)
Weight, g/mol:	458.211353
ΔH_f, kcal/mol:	-76.94
Dipole, Da:	2.47
IP(EA), eV:	-8.76(0.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3S)-2-(4-methoxyphenyl)sulfonyl-N-[2-[(2R)-1-methylpyrrolidin-1-ium-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CC(C1)(C)C)OC[C@@H](CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)O

DOS

IR

Vibrations