Geometry & MOs

Info

ID:

223328

PubChem CID:

85334868

Reduced:

O2Cl8N14C95H178 (1)

Stoich.:

A2B8C14D95E178 (1)

Weight, g/mol:

1540.366476

ΔHf, kcal/mol:

-427.69

Dipole, Da:

5.35

IP(EA), eV:

 -7.58(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[5-[[3-ethyl-5-[[3-ethyl-4-methyl-5-[[3-methyl-4-[3-oxo-3-[2-(1,9,13-trimethyl-2-tridecyl-1,5,9,13-tetrazacycloheptadec-5-yl)ethylamino]propyl]pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-2H-pyrrol-3-yl]-N-[2-(1,9,13-trimethyl-2-tridecyl-1,5,9,13-tetrazacycloheptadec-5-yl)ethyl]propanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCC1CCN(CCCN(CCCN(CCCCN1C)C)C)CCNC(=O)CCC2=C(C(=NC2)C=C3C(=C(C(=CC4=C(C(=C(N4)C=C5C(=C(C=N5)CCC(=O)NCCN6CCCN(CCCN(CCCCN(C(CC6)CCCCCCCCCCCCC)C)C)C)C)C)CC)N3)C)CC)C.Cl.Cl.Cl.Cl.Cl.Cl.Cl.Cl

DOS

IR

Vibrations