CID 135515521

C17H15N3Na2O6 — CID 135515521

IUPAC—
SMILESO=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[Na].[Na]
InChIInChI=1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/b20-19+;;
InChIKeyWLYZKTXOAMAVEO-LLIZZRELSA-N
MW403.30 g/mol
LogP1.95
Rot. Bonds7

About CID 135515521

CID 135515521 (PubChem CID 135515521) has the molecular formula C17H15N3Na2O6 and a molecular weight of 403.30 g/mol.

Molecular Properties

Compound NameCID 135515521
PubChem CID135515521
Molecular FormulaC17H15N3Na2O6
Molecular Weight403.30 g/mol
Exact Mass403.08
IUPAC Name—
SMILESO=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[Na].[Na]
InChIInChI=1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/b20-19+;;
InChIKeyWLYZKTXOAMAVEO-LLIZZRELSA-N
XLogP1.95
TPSA148.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135515521?
The IUPAC name of CID 135515521 (CID 135515521) is not available.
What is the SMILES notation for CID 135515521?
The canonical SMILES for CID 135515521 is O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[Na].[Na].
What is the InChIKey of CID 135515521?
The InChIKey is WLYZKTXOAMAVEO-LLIZZRELSA-N. The full InChI is InChI=1S/C17H15N3O6.2Na/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/b20-19+;;.
What are the key properties of CID 135515521?
CID 135515521 has a molecular weight of 403.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135515521 is sourced from PubChem (CID 135515521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).