Geometry & MOs

Info

ID:

223327

PubChem CID:

85334867

Reduced:

SO22N23C81H149 (1)

Stoich.:

AB22C23D81E149 (1)

Weight, g/mol:

1832.173997

ΔHf, kcal/mol:

-1164.97

Dipole, Da:

6.24

IP(EA), eV:

 -8.67(-0.51)

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;octahydrochloride

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(CCCCN)N

DOS

IR

Vibrations