Geometry & MOs

Info

ID:

167359

PubChem CID:

74815127

Reduced:

FO2N4C17H18 (1)

Stoich.:

AB2C4D17E18 (1)

Weight, g/mol:

385.259009

ΔHf, kcal/mol:

-21.28

Dipole, Da:

5.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.038196

Charge, e:

 2

Chem-info

IUPAC name:

N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl)methyl]-2-[5-(pyrrolidin-1-ium-1-ylmethyl)tetrazol-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(CO)NC1=[NH+]C=C(C=C1)C2=NC(=NO2)CC3=CC=C(C=C3)F

DOS

IR

Vibrations