Geometry & MOs

Info

ID:

222150

PubChem CID:

85294744

Reduced:

N4O5C63H99 (1)

Stoich.:

A4B5C63D99 (1)

Weight, g/mol:

1091.623998

ΔHf, kcal/mol:

-295.64

Dipole, Da:

16.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.496935

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(C)NC(=O)C1=CC2=CC=CC=C2C(=C1O)C3=C(C(=CC4=CC=CC=C43)C(=O)NCCC[N+](C)(C)C)O

DOS

IR

Vibrations