Geometry & MOs

Info

ID:

176296

PubChem CID:

76029998

Reduced:

O9N15C55H105 (1)

Stoich.:

A9B15C55D105 (1)

Weight, g/mol:

1332.757579

ΔHf, kcal/mol:

-492.71

Dipole, Da:

5.79

IP(EA), eV:

 -9.12(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[22,35-bis(4-ethoxycarbonylpiperazin-1-yl)-7,14,25,32,43,50-hexazadecacyclo[50.2.2.22,5.216,19.220,23.234,37.238,41.08,13.026,31.044,49]hexahexaconta-1(55),2,4,6,14,16,18,20,22,24,32,34,36,38(58),39,41(57),42,50,52(56),53,59,61,63,65-tetracosaen-4-yl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCC=CCCCCCCC(CC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC1CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)CCCCN)CCCCN)CCCCN)O

DOS

IR

Vibrations