Geometry & MOs

Info

ID:

167452

PubChem CID:

74830233

Reduced:

BrS2N7O9C58H74 (1)

Stoich.:

AB2C7D9E58F74 (1)

Weight, g/mol:

1131.542954

ΔHf, kcal/mol:

-277.37

Dipole, Da:

7.89

IP(EA), eV:

 -6.95(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[9-(4-aminobutyl)-3,15-dibenzyl-12-[(3,8-dimethoxynaphthalen-2-yl)methyl]-2,5,8,11,14,17-hexaoxo-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate

Drug info:

PubChemData

Smile

CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O.C[N+]1(CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]

DOS

IR

Vibrations