[2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid

C17H13N13O10S2 — CID 141463642

IUPAC[2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(/N=N/Nc2ccccc2/N=N/S(=O)(=O)O)nc1/N=N/Nc1ccccc1/N=N\S(=O)(=O)O
InChIInChI=1S/C17H13N13O10S2/c31-29(32)14-9-15(30(33)34)17(24-26-20-11-6-2-4-8-13(11)22-28-42(38,39)40)18-16(14)23-25-19-10-5-1-3-7-12(10)21-27-41(35,36)37/h1-9H,(H,35,36,37)(H,38,39,40)(H2,18,19,20,23,24)/b27-21-,28-22+
InChIKeyMSJPYOZKRAIIGG-KKTFQPMKSA-N
MW623.51 g/mol
LogP4.89
Rot. Bonds12

About [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid

[2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid (PubChem CID 141463642) has the molecular formula C17H13N13O10S2 and a molecular weight of 623.51 g/mol. Its IUPAC name is [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid.

Molecular Properties

Compound Name[2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid
PubChem CID141463642
Molecular FormulaC17H13N13O10S2
Molecular Weight623.51 g/mol
Exact Mass623.03
IUPAC Name[2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(/N=N/Nc2ccccc2/N=N/S(=O)(=O)O)nc1/N=N/Nc1ccccc1/N=N\S(=O)(=O)O
InChIInChI=1S/C17H13N13O10S2/c31-29(32)14-9-15(30(33)34)17(24-26-20-11-6-2-4-8-13(11)22-28-42(38,39)40)18-16(14)23-25-19-10-5-1-3-7-12(10)21-27-41(35,36)37/h1-9H,(H,35,36,37)(H,38,39,40)(H2,18,19,20,23,24)/b27-21-,28-22+
InChIKeyMSJPYOZKRAIIGG-KKTFQPMKSA-N
XLogP4.89
TPSA330.85 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.51
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid?
The IUPAC name of [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid (CID 141463642) is [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid.
What is the SMILES notation for [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid?
The canonical SMILES for [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid is O=[N+]([O-])c1cc([N+](=O)[O-])c(/N=N/Nc2ccccc2/N=N/S(=O)(=O)O)nc1/N=N/Nc1ccccc1/N=N\S(=O)(=O)O.
What is the InChIKey of [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid?
The InChIKey is MSJPYOZKRAIIGG-KKTFQPMKSA-N. The full InChI is InChI=1S/C17H13N13O10S2/c31-29(32)14-9-15(30(33)34)17(24-26-20-11-6-2-4-8-13(11)22-28-42(38,39)40)18-16(14)23-25-19-10-5-1-3-7-12(10)21-27-41(35,36)37/h1-9H,(H,35,36,37)(H,38,39,40)(H2,18,19,20,23,24)/b27-21-,28-22+.
What are the key properties of [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid?
[2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid has a molecular weight of 623.51 g/mol, XLogP of 4.89, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[[3,5-dinitro-6-[[2-(sulfodiazenyl)anilino]diazenyl]-2-pyridinyl]imino]hydrazinyl]phenyl]iminosulfamic acid is sourced from PubChem (CID 141463642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).