Geometry & MOs

Info

ID:

223188

PubChem CID:

85334655

Reduced:

TcN15O18C51H77 (1)

Stoich.:

AB15C18D51E77 (1)

Weight, g/mol:

1287.47255

ΔHf, kcal/mol:

-556.08

Dipole, Da:

5.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.792905

Charge, e:

 3

Chem-info

IUPAC name:

2-[[2-[bis(carboxymethyl)amino]-3-[4-[3-(12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-23-yl)propanoylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;gadolinium(3+)

Drug info:

PubChemData

Smile

CC(C)C1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCCCNC(=O)C3=CN=C(C=C3)N=N)CCCN=C(N)N.C1=CN=CC=C1C(=O)NCC(C(C(C(CO)O)O)O)O.C(C(=O)O)NC(CO)(CO)CO.[Tc]

DOS

IR

Vibrations