Geometry & MOs

Info

ID:	47314
PubChem CID:	10531453
Reduced:	SN2O5C33H46 (1)
Stoich.:	AB2C5D33E46 (1)
Weight, g/mol:	589.14778
ΔH_f, kcal/mol:	-239.29
Dipole, Da:	2.13
IP(EA), eV:	-8.78(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,3S)-2-benzyl-5-iodo-1,3-dimethyl-6,8-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(C=CC(=C2)CN(CCC3CCCCC3)C(=O)OC(C)(C)C)C(=O)N[C@@H](CCSC)C(=O)O

DOS

IR

Vibrations