Geometry & MOs

Info

ID:

47582

PubChem CID:

10534493

Reduced:

S4C40H57 (2)

Stoich.:

A4B40C57 (2)

Weight, g/mol:

1344.495715

ΔHf, kcal/mol:

-53.38

Dipole, Da:

2.67

IP(EA), eV:

 -8.58(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzenesulfonate;6-[(2R)-3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-formyloxypropanoyl]oxyhexyl (2R)-3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-2-formyloxypropanoate

Drug info:

PubChemData

Smile

CCCCCCC1=C(SC=C1)C2=CC(=C(S2)C3=CC(=C(S3)C4=CC(=C(S4)C5=CC(=C(S5)C6=CC(=C(S6)C7=CC(=C(S7)C8=CC(=CS8)CCCCCC)CCCCCC)CCCCCC)CCCCCC)CCCCCC)CCCCCC)CCCCCC

DOS

IR

Vibrations