sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate

C15H17I3NNaO4 — CID 24836071

IUPACsodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
SMILESCCC(Oc1c(I)cc(I)c(C(=O)N(CC)CC)c1I)C(=O)[O-].[Na+]
InChIInChI=1S/C15H18I3NO4.Na/c1-4-10(15(21)22)23-13-9(17)7-8(16)11(12(13)18)14(20)19(5-2)6-3;/h7,10H,4-6H2,1-3H3,(H,21,22);/q;+1/p-1
InChIKeyCTWOKTQVBYOEIG-UHFFFAOYSA-M
MW679.01 g/mol
LogP-0.11
Rot. Bonds7

About sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate

sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate (PubChem CID 24836071) has the molecular formula C15H17I3NNaO4 and a molecular weight of 679.01 g/mol. Its IUPAC name is sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate.

Molecular Properties

Compound Namesodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
PubChem CID24836071
Molecular FormulaC15H17I3NNaO4
Molecular Weight679.01 g/mol
Exact Mass678.82
IUPAC Namesodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
SMILESCCC(Oc1c(I)cc(I)c(C(=O)N(CC)CC)c1I)C(=O)[O-].[Na+]
InChIInChI=1S/C15H18I3NO4.Na/c1-4-10(15(21)22)23-13-9(17)7-8(16)11(12(13)18)14(20)19(5-2)6-3;/h7,10H,4-6H2,1-3H3,(H,21,22);/q;+1/p-1
InChIKeyCTWOKTQVBYOEIG-UHFFFAOYSA-M
XLogP-0.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.01
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
CID 24836059
N,N-diethyl-3-hydroxy-2,4,6-triiodobenzamide
CID 24834339
sodium 2-[3-(dimethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
CID 24832458
sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
CID 24832473
2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid
CID 24832393
2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid
CID 71436319
2-(3,5-dihydroxyphenoxy)butanoate
CID 18940228
(2R)-2-(3-methoxyphenoxy)butanoate
CID 7022552
(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180
3-[(2-hydroxyacetyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 141232602
(2S)-2-(4-fluorophenoxy)butanoate
CID 7269182
N,N-diethyl-2-iodo-3,4,5-trimethoxybenzamide
CID 138964223

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate?
The IUPAC name of sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate (CID 24836071) is sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate.
What is the SMILES notation for sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate?
The canonical SMILES for sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate is CCC(Oc1c(I)cc(I)c(C(=O)N(CC)CC)c1I)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate?
The InChIKey is CTWOKTQVBYOEIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18I3NO4.Na/c1-4-10(15(21)22)23-13-9(17)7-8(16)11(12(13)18)14(20)19(5-2)6-3;/h7,10H,4-6H2,1-3H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate?
sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate has a molecular weight of 679.01 g/mol, XLogP of -0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate is sourced from PubChem (CID 24836071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).