Tropaeoline OO

C18H15N3NaO3S — CID 88717213

IUPAC—
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1.[Na]
InChIInChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/b21-20+;
InChIKeyCZTPLDCJJBVNOC-ANVLNOONSA-N
MW376.39 g/mol
LogP4.71
Rot. Bonds5

About Tropaeoline OO

Tropaeoline OO (PubChem CID 88717213) has the molecular formula C18H15N3NaO3S and a molecular weight of 376.39 g/mol.

Molecular Properties

Compound NameTropaeoline OO
PubChem CID88717213
Molecular FormulaC18H15N3NaO3S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1.[Na]
InChIInChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/b21-20+;
InChIKeyCZTPLDCJJBVNOC-ANVLNOONSA-N
XLogP4.71
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Tropaeoline OO?
The IUPAC name of Tropaeoline OO (CID 88717213) is not available.
What is the SMILES notation for Tropaeoline OO?
The canonical SMILES for Tropaeoline OO is O=S(=O)(O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1.[Na].
What is the InChIKey of Tropaeoline OO?
The InChIKey is CZTPLDCJJBVNOC-ANVLNOONSA-N. The full InChI is InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/b21-20+;.
What are the key properties of Tropaeoline OO?
Tropaeoline OO has a molecular weight of 376.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tropaeoline OO is sourced from PubChem (CID 88717213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).