CID 59608 - PubChem Public Chemical Database


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Compound Summary (CID 59608)

Table of Contents

Compound Information

Old version Substances

PubChem Compound Data

Properties Computed from Structure:

Molecular Weight	680.97578 [g/mol]
Molecular Formula	C₁₄H₁₅I₃NNaO₅
H-Bond Donor	0
H-Bond Acceptor	5
Rotatable Bond Count	7
Exact Mass	680.798196
MonoIsotopic Mass	680.798196
Topological Polar Surface Area	78.9
Heavy Atom Count	24
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	2

PubChem Compound Data

Descriptors Computed from Structure:

IUPAC Name: sodium 2-[2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]ethoxy]acetate
Canonical SMILES: CCN(C1=C(C(=C(C=C1I)I)OCCOCC(=O)[O-])I)C(=O)C.[Na+]
InChI: InChI=1S/C14H16I3NO5.Na/c1-3-18(8(2)19)13-9(15)6-10(16)14(12(13)17)23-5-
4-22-7-11(20)21;/h6H,3-5,7H2,1-2H3,(H,20,21);/q;+1/p-1

InChIKey: LQFIUBLYCPDZQR-UHFFFAOYSA-M

PubChem Compound Data

Compound Information:

CID 59608

Create Date: 2005-08-08

Parent CID 59609

Suppressed Compound

PubChem Substance Data

Old Version Substance:

SID 196115, Version: 1, Same
SID 196115, Version: 2, Same
SID 8186432, Version: 1, Same


	2D		3D

Compound ID	59608
Molecular Weight	680.97578 [g/mol]
Molecular Formula	C₁₄H₁₅I₃NNaO₅
H-Bond Donor	0
H-Bond Acceptor	5

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