Geometry & MOs

Info

ID:

147555

PubChem CID:

53787211

Reduced:

S3N16O23C92H161 (1)

Stoich.:

A3B16C23D92E161 (1)

Weight, g/mol:

865.449351

ΔHf, kcal/mol:

-1010.9

Dipole, Da:

11.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758080

Charge, e:

 1

Chem-info

IUPAC name:

[6-[4-[[1,4-bis(carboxymethyl)-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]anilino]-6-oxohexyl]-methylidene-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]azanium

Drug info:

PubChemData

Smile

CC(=O)NCCCCCC(=O)OC.CNCCCCCC(=O)OC.CN(CCCCCC1C2C(CS1)NC(=O)N2)CCCCCC(=O)O.CN(CCCCCC(=O)OC)C(=O)CCCCC1C2C(CS1)NC(=O)N2.C=[N+](CCCCCC(=O)NC1=CC=C(C=C1)CC2CN(CCN(CCN(CCN2CC(=O)O)CCOO)CCOO)CC(=O)O)C(=O)CCCCC3C4C(CS3)NC(=O)N4

DOS

IR

Vibrations