(3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate

C26H18N2O4S2 — CID 16682106

IUPAC(3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
SMILESO=C1/C(=N\S(=O)(=O)c2cccs2)C([n+]2cccc(Cc3ccccc3)c2)=C([O-])c2ccccc21
InChIInChI=1S/C26H18N2O4S2/c29-25-20-11-4-5-12-21(20)26(30)24(23(25)27-34(31,32)22-13-7-15-33-22)28-14-6-10-19(17-28)16-18-8-2-1-3-9-18/h1-15,17H,16H2
InChIKeyZHTWNJMWIAWQEE-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.34
Rot. Bonds5

About (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate

(3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate (PubChem CID 16682106) has the molecular formula C26H18N2O4S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate.

Molecular Properties

Compound Name(3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
PubChem CID16682106
Molecular FormulaC26H18N2O4S2
Molecular Weight486.57 g/mol
Exact Mass486.07
IUPAC Name(3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate
SMILESO=C1/C(=N\S(=O)(=O)c2cccs2)C([n+]2cccc(Cc3ccccc3)c2)=C([O-])c2ccccc21
InChIInChI=1S/C26H18N2O4S2/c29-25-20-11-4-5-12-21(20)26(30)24(23(25)27-34(31,32)22-13-7-15-33-22)28-14-6-10-19(17-28)16-18-8-2-1-3-9-18/h1-15,17H,16H2
InChIKeyZHTWNJMWIAWQEE-UHFFFAOYSA-N
XLogP3.34
TPSA90.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The IUPAC name of (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate (CID 16682106) is (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate.
What is the SMILES notation for (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The canonical SMILES for (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate is O=C1/C(=N\S(=O)(=O)c2cccs2)C([n+]2cccc(Cc3ccccc3)c2)=C([O-])c2ccccc21.
What is the InChIKey of (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
The InChIKey is ZHTWNJMWIAWQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4S2/c29-25-20-11-4-5-12-21(20)26(30)24(23(25)27-34(31,32)22-13-7-15-33-22)28-14-6-10-19(17-28)16-18-8-2-1-3-9-18/h1-15,17H,16H2.
What are the key properties of (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate?
(3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate has a molecular weight of 486.57 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(3-benzylpyridin-1-ium-1-yl)-4-oxo-3-thiophen-2-ylsulfonyliminonaphthalen-1-olate is sourced from PubChem (CID 16682106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).