CID 172725469

N6NaO2S — CID 172725469

IUPAC—
SMILES[N-]=[N+]=NS(=O)(=O)N=[N+]=[N-].[Na]
InChIInChI=1S/N6O2S.Na/c1-3-5-9(7,8)6-4-2;
InChIKeyHBWZKKRORHGLKJ-UHFFFAOYSA-N
MW171.10 g/mol
LogP0.47
Rot. Bonds2

About CID 172725469

CID 172725469 (PubChem CID 172725469) has the molecular formula N6NaO2S and a molecular weight of 171.10 g/mol.

Molecular Properties

Compound NameCID 172725469
PubChem CID172725469
Molecular FormulaN6NaO2S
Molecular Weight171.10 g/mol
Exact Mass170.97
IUPAC Name—
SMILES[N-]=[N+]=NS(=O)(=O)N=[N+]=[N-].[Na]
InChIInChI=1S/N6O2S.Na/c1-3-5-9(7,8)6-4-2;
InChIKeyHBWZKKRORHGLKJ-UHFFFAOYSA-N
XLogP0.47
TPSA131.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.10
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172725469?
The IUPAC name of CID 172725469 (CID 172725469) is not available.
What is the SMILES notation for CID 172725469?
The canonical SMILES for CID 172725469 is [N-]=[N+]=NS(=O)(=O)N=[N+]=[N-].[Na].
What is the InChIKey of CID 172725469?
The InChIKey is HBWZKKRORHGLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/N6O2S.Na/c1-3-5-9(7,8)6-4-2;.
What are the key properties of CID 172725469?
CID 172725469 has a molecular weight of 171.10 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172725469 is sourced from PubChem (CID 172725469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).