7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate

C23H23N2O6S+ — CID 135573480

IUPAC7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.Cc1cc(/C=C/c2ccc3cccc(O)c3[n+]2C)c(O)c2ncccc12
InChIInChI=1S/C22H18N2O2.CH4O4S/c1-14-13-16(22(26)20-18(14)6-4-12-23-20)9-11-17-10-8-15-5-3-7-19(25)21(15)24(17)2;1-5-6(2,3)4/h3-13,25H,1-2H3;1H3,(H,2,3,4)/p+1
InChIKeyLKTPAQRLZVDDHV-UHFFFAOYSA-O
MW455.51 g/mol
LogP3.54
Rot. Bonds3

About 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate

7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate (PubChem CID 135573480) has the molecular formula C23H23N2O6S+ and a molecular weight of 455.51 g/mol. Its IUPAC name is 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate.

Molecular Properties

Compound Name7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate
PubChem CID135573480
Molecular FormulaC23H23N2O6S+
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.Cc1cc(/C=C/c2ccc3cccc(O)c3[n+]2C)c(O)c2ncccc12
InChIInChI=1S/C22H18N2O2.CH4O4S/c1-14-13-16(22(26)20-18(14)6-4-12-23-20)9-11-17-10-8-15-5-3-7-19(25)21(15)24(17)2;1-5-6(2,3)4/h3-13,25H,1-2H3;1H3,(H,2,3,4)/p+1
InChIKeyLKTPAQRLZVDDHV-UHFFFAOYSA-O
XLogP3.54
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
CID 137221718
7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
CID 135483953
7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
CID 135801356
2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate
CID 5474363
7-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
CID 135485442
7-[(E)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol iodide
CID 135488971
2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
CID 135534385
7-fluoro-5-methylquinolin-8-ol
CID 59613713
5,7-dimethylquinolin-8-ol
CID 118341298
5-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol iodide
CID 137221721
dipotassium;quinolin-8-ol;sulfate
CID 24820574
5-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-8-ol iodide
CID 137221720

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate?
The IUPAC name of 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate (CID 135573480) is 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate.
What is the SMILES notation for 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate?
The canonical SMILES for 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate is COS(=O)(=O)O.Cc1cc(/C=C/c2ccc3cccc(O)c3[n+]2C)c(O)c2ncccc12.
What is the InChIKey of 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate?
The InChIKey is LKTPAQRLZVDDHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18N2O2.CH4O4S/c1-14-13-16(22(26)20-18(14)6-4-12-23-20)9-11-17-10-8-15-5-3-7-19(25)21(15)24(17)2;1-5-6(2,3)4/h3-13,25H,1-2H3;1H3,(H,2,3,4)/p+1.
What are the key properties of 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate?
7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate has a molecular weight of 455.51 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate is sourced from PubChem (CID 135573480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).