Geometry & MOs

Info

ID:

16505

PubChem CID:

471517

Reduced:

N8O14C55H100 (1)

Stoich.:

A8B14C55D100 (1)

Weight, g/mol:

1096.7359

ΔHf, kcal/mol:

-802.74

Dipole, Da:

13.77

IP(EA), eV:

 -9.1(0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tritert-butyl 11-[5-oxo-5-[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCCN(CCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)CCCC(=O)N2CCCN(CCN(CCCN(CC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

DOS

IR

Vibrations