Geometry & MOs

Info

ID:

223318

PubChem CID:

85334850

Reduced:

SN21O23C70H119 (1)

Stoich.:

AB21C23D70E119 (1)

Weight, g/mol:

1654.40577

ΔHf, kcal/mol:

-1115.44

Dipole, Da:

27.38

IP(EA), eV:

 -8.4(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 5

Chem-info

IUPAC name:

sodium;2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-6-[3-(pyridin-2-yliminocarbamoylamino)propylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(hydroxymethyl)-4,4,4-tris(hydroxymethylamino)butanoic acid;3-bis(3-sulfophenyl)phosphanylbenzenesulfonic acid;technetium(4+)

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CS)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CO)N

DOS

IR

Vibrations