(3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate

C25H22N2O4S — CID 16682501

IUPAC(3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate
SMILESCC(C)(C)c1cc[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2O4S/c1-25(2,3)17-13-15-27(16-14-17)22-21(26-32(30,31)18-9-5-4-6-10-18)23(28)19-11-7-8-12-20(19)24(22)29/h4-16H,1-3H3
InChIKeyQFLMQIMVEYAESD-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.98
Rot. Bonds3

About (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate

(3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate (PubChem CID 16682501) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate.

Molecular Properties

Compound Name(3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate
PubChem CID16682501
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name(3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate
SMILESCC(C)(C)c1cc[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N2O4S/c1-25(2,3)17-13-15-27(16-14-17)22-21(26-32(30,31)18-9-5-4-6-10-18)23(28)19-11-7-8-12-20(19)24(22)29/h4-16H,1-3H3
InChIKeyQFLMQIMVEYAESD-UHFFFAOYSA-N
XLogP2.98
TPSA90.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.98
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 (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate?
The IUPAC name of (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate (CID 16682501) is (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate.
What is the SMILES notation for (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate?
The canonical SMILES for (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate is CC(C)(C)c1cc[n+](C2=C([O-])c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate?
The InChIKey is QFLMQIMVEYAESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-25(2,3)17-13-15-27(16-14-17)22-21(26-32(30,31)18-9-5-4-6-10-18)23(28)19-11-7-8-12-20(19)24(22)29/h4-16H,1-3H3.
What are the key properties of (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate?
(3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate has a molecular weight of 446.53 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(benzenesulfonylimino)-2-(4-tert-butylpyridin-1-ium-1-yl)-4-oxonaphthalen-1-olate is sourced from PubChem (CID 16682501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).