disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate

C20H12I6N2Na2O6 — CID 17478

IUPACdisodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate
SMILESO=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].[Na+]
InChIInChI=1S/C20H14I6N2O6.2Na/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;;/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);;/q;2*+1/p-2
InChIKeySIZXNBZGPPPFHM-UHFFFAOYSA-L
MW1183.73 g/mol
LogP-1.81
Rot. Bonds9

About disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate

disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate (PubChem CID 17478) has the molecular formula C20H12I6N2Na2O6 and a molecular weight of 1183.73 g/mol. Its IUPAC name is disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate.

Molecular Properties

Compound Namedisodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate
PubChem CID17478
Molecular FormulaC20H12I6N2Na2O6
Molecular Weight1183.73 g/mol
Exact Mass1183.48
IUPAC Namedisodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate
SMILESO=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].[Na+]
InChIInChI=1S/C20H14I6N2O6.2Na/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;;/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);;/q;2*+1/p-2
InChIKeySIZXNBZGPPPFHM-UHFFFAOYSA-L
XLogP-1.81
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001183.73
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate?
The IUPAC name of disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate (CID 17478) is disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate.
What is the SMILES notation for disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate?
The canonical SMILES for disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate is O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I.[Na+].[Na+].
What is the InChIKey of disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate?
The InChIKey is SIZXNBZGPPPFHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H14I6N2O6.2Na/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34;;/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34);;/q;2*+1/p-2.
What are the key properties of disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate?
disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate has a molecular weight of 1183.73 g/mol, XLogP of -1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[6-(3-carboxylato-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoate is sourced from PubChem (CID 17478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).