sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate

C11H11I3NNaO2 — CID 137321597

IUPACsodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate
SMILESCCCCNC(=O)c1c(I)cc(I)c([O-])c1I.[Na+]
InChIInChI=1S/C11H12I3NO2.Na/c1-2-3-4-15-11(17)8-6(12)5-7(13)10(16)9(8)14;/h5,16H,2-4H2,1H3,(H,15,17);/q;+1/p-1
InChIKeyJRHFDDBCDFDXFY-UHFFFAOYSA-M
MW592.92 g/mol
LogP0.11
Rot. Bonds4

About sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate

sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate (PubChem CID 137321597) has the molecular formula C11H11I3NNaO2 and a molecular weight of 592.92 g/mol. Its IUPAC name is sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate.

Molecular Properties

Compound Namesodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate
PubChem CID137321597
Molecular FormulaC11H11I3NNaO2
Molecular Weight592.92 g/mol
Exact Mass592.78
IUPAC Namesodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate
SMILESCCCCNC(=O)c1c(I)cc(I)c([O-])c1I.[Na+]
InChIInChI=1S/C11H12I3NO2.Na/c1-2-3-4-15-11(17)8-6(12)5-7(13)10(16)9(8)14;/h5,16H,2-4H2,1H3,(H,15,17);/q;+1/p-1
InChIKeyJRHFDDBCDFDXFY-UHFFFAOYSA-M
XLogP0.11
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.92
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide
CID 22102040
N-butyl-3,5-diiodo-4-methoxybenzamide
CID 24834302
2-hydroxy-3,4,5-triiodo-N-pentylbenzamide
CID 13149464
N-butyl-4-chloro-2-iodobenzamide
CID 172647444
4-N,5-N,6-N-tributyltriazine-4,5,6-tricarboxamide
CID 67374963
N-butyl-3,5-dimethylbenzamide
CID 17190927
N-butyl-3,5-dihydroxybenzamide
CID 91715801
2-bromo-N-butyl-6-fluorobenzamide
CID 115678075
N-hexyl-2,4,6-trihydroxybenzamide
CID 14837586
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-(hexylamino)-2,4,6-triiodobenzoic acid
CID 24835180

Frequently Asked Questions

What is the IUPAC name of sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate?
The IUPAC name of sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate (CID 137321597) is sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate.
What is the SMILES notation for sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate?
The canonical SMILES for sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate is CCCCNC(=O)c1c(I)cc(I)c([O-])c1I.[Na+].
What is the InChIKey of sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate?
The InChIKey is JRHFDDBCDFDXFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12I3NO2.Na/c1-2-3-4-15-11(17)8-6(12)5-7(13)10(16)9(8)14;/h5,16H,2-4H2,1H3,(H,15,17);/q;+1/p-1.
What are the key properties of sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate?
sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate has a molecular weight of 592.92 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate is sourced from PubChem (CID 137321597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).