Geometry & MOs

Info

ID:

164976

PubChem CID:

74480364

Reduced:

N2O7C27H31 (1)

Stoich.:

A2B7C27D31 (1)

Weight, g/mol:

441.238947

ΔHf, kcal/mol:

-241.11

Dipole, Da:

9.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.091362

Charge, e:

 1

Chem-info

IUPAC name:

N-(3,4-diethoxyphenyl)-2-(7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl)acetamide

Drug info:

PubChemData

Smile

CCCCC(C(=O)NCC(=O)[O-])NC(=O)CC1=C(C2=CC3=C(C(=C2OC1=O)C)OC4=C3CCCC4)C

DOS

IR

Vibrations