Geometry & MOs

Info

ID:

223175

PubChem CID:

85334638

Reduced:

N17O20C52H91 (1)

Stoich.:

A17B20C52D91 (1)

Weight, g/mol:

1274.4773

ΔHf, kcal/mol:

-985.4

Dipole, Da:

14.63

IP(EA), eV:

 -9.57(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 3

Chem-info

IUPAC name:

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[4-[3-[11-ethyl-16-(1-hexoxyethyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoylamino]phenyl]propyl]amino]acetic acid;gadolinium(3+)

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations