Geometry & MOs

Info

ID:	46801
PubChem CID:	10527443
Reduced:	N2P2O7C18H30 (1)
Stoich.:	A2B2C7D18E30 (1)
Weight, g/mol:	447.14091
ΔH_f, kcal/mol:	-383.39
Dipole, Da:	6.52
IP(EA), eV:	-9.38(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)OC)N1CC=CP1(=O)OP2(=O)C=CCN2[C@@H](C(C)C)C(=O)OC

DOS

IR

Vibrations