3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate

C23H18N2O4S — CID 73327694

IUPAC3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate
SMILESCc1cc(C)c[n+](C2=C([O-])c3ccccc3C(=O)C2=NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H18N2O4S/c1-15-12-16(2)14-25(13-15)21-20(24-30(28,29)17-8-4-3-5-9-17)22(26)18-10-6-7-11-19(18)23(21)27/h3-14H,1-2H3
InChIKeyIJAJZQUMGJEIJS-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.30
Rot. Bonds3

About 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate

3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate (PubChem CID 73327694) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate.

Molecular Properties

Compound Name3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate
PubChem CID73327694
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate
SMILESCc1cc(C)c[n+](C2=C([O-])c3ccccc3C(=O)C2=NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H18N2O4S/c1-15-12-16(2)14-25(13-15)21-20(24-30(28,29)17-8-4-3-5-9-17)22(26)18-10-6-7-11-19(18)23(21)27/h3-14H,1-2H3
InChIKeyIJAJZQUMGJEIJS-UHFFFAOYSA-N
XLogP2.30
TPSA90.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate?
The IUPAC name of 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate (CID 73327694) is 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate.
What is the SMILES notation for 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate?
The canonical SMILES for 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate is Cc1cc(C)c[n+](C2=C([O-])c3ccccc3C(=O)C2=NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate?
The InChIKey is IJAJZQUMGJEIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-15-12-16(2)14-25(13-15)21-20(24-30(28,29)17-8-4-3-5-9-17)22(26)18-10-6-7-11-19(18)23(21)27/h3-14H,1-2H3.
What are the key properties of 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate?
3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate has a molecular weight of 418.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylimino)-2-(3,5-dimethylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate is sourced from PubChem (CID 73327694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).