sodium 3,5-diamino-2,4,6-triiodobenzoate

C7H4I3N2NaO2 — CID 23703915

IUPACsodium 3,5-diamino-2,4,6-triiodobenzoate
SMILESNc1c(I)c(N)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C7H5I3N2O2.Na/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11;/h11-12H2,(H,13,14);/q;+1/p-1
InChIKeyYQFXVTZPIGAJRU-UHFFFAOYSA-M
MW551.82 g/mol
LogP-1.97
Rot. Bonds1

About sodium 3,5-diamino-2,4,6-triiodobenzoate

sodium 3,5-diamino-2,4,6-triiodobenzoate (PubChem CID 23703915) has the molecular formula C7H4I3N2NaO2 and a molecular weight of 551.82 g/mol. Its IUPAC name is sodium 3,5-diamino-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namesodium 3,5-diamino-2,4,6-triiodobenzoate
PubChem CID23703915
Molecular FormulaC7H4I3N2NaO2
Molecular Weight551.82 g/mol
Exact Mass551.73
IUPAC Namesodium 3,5-diamino-2,4,6-triiodobenzoate
SMILESNc1c(I)c(N)c(I)c(C(=O)[O-])c1I.[Na+]
InChIInChI=1S/C7H5I3N2O2.Na/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11;/h11-12H2,(H,13,14);/q;+1/p-1
InChIKeyYQFXVTZPIGAJRU-UHFFFAOYSA-M
XLogP-1.97
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.82
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sodium Amidotrizoate
CID 23672589
3,5-Diamino-2,4,6-triiodobenzoic acid
CID 21680
3-Amino-2,4,6-triiodobenzoic acid
CID 18387
Sodium diprotrizoate
CID 23690425
Benzoic acid, 3-amino-2,4,6-triiodo-, sodium salt
CID 23680393
benzoic acid, 3,5-diamino-, sodium salt
CID 23703914
Diatrizoate sodium I 131
CID 23664887
Diatrizoate Sodium I 125
CID 23672587
Tetraiodo-m-aminobenzoic acid
CID 133082317
3-Amino-2,4,5,6-tetrafluorobenzoate
CID 140866576
3-Amino-5-(methylamino)-carbonyl-2,4,6-triiodobenzoic acid
CID 129850737
5-Amino-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 7364867

Frequently Asked Questions

What is the IUPAC name of sodium 3,5-diamino-2,4,6-triiodobenzoate?
The IUPAC name of sodium 3,5-diamino-2,4,6-triiodobenzoate (CID 23703915) is sodium 3,5-diamino-2,4,6-triiodobenzoate.
What is the SMILES notation for sodium 3,5-diamino-2,4,6-triiodobenzoate?
The canonical SMILES for sodium 3,5-diamino-2,4,6-triiodobenzoate is Nc1c(I)c(N)c(I)c(C(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 3,5-diamino-2,4,6-triiodobenzoate?
The InChIKey is YQFXVTZPIGAJRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5I3N2O2.Na/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11;/h11-12H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3,5-diamino-2,4,6-triiodobenzoate?
sodium 3,5-diamino-2,4,6-triiodobenzoate has a molecular weight of 551.82 g/mol, XLogP of -1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-diamino-2,4,6-triiodobenzoate is sourced from PubChem (CID 23703915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).