(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate

C23H22N2O6S — CID 171376897

IUPAC(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate
SMILESCC1=C/C(=C\C=C2\C=Cc3cccc(O)c3N2C)C(=O)c2ncccc21.COS(=O)(=O)O
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)/b16-9+,17-11-;
InChIKeyLKTPAQRLZVDDHV-GLLSOQDISA-N
MW454.50 g/mol
LogP3.80
Rot. Bonds2

About (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate

(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate (PubChem CID 171376897) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate.

Molecular Properties

Compound Name(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate
PubChem CID171376897
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate
SMILESCC1=C/C(=C\C=C2\C=Cc3cccc(O)c3N2C)C(=O)c2ncccc21.COS(=O)(=O)O
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)/b16-9+,17-11-;
InChIKeyLKTPAQRLZVDDHV-GLLSOQDISA-N
XLogP3.80
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate with MolForge

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Related Compounds

(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one
CID 54603064
(6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate
CID 171376862
5-methyl-7-[2-(1-methylquinolin-4-ylidene)ethylidene]quinolin-8-one
CID 6803592
5-methyl-7-[2-(1-methylquinolin-4-ylidene)ethylidene]quinolin-8-one;hydroiodide
CID 154734819
(5E)-5-[(2Z)-2-(1,6-dimethylquinolin-2-ylidene)ethylidene]quinolin-8-one
CID 5351203
(7E)-7-[(2Z)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]-5-methylquinolin-8-one
CID 5474823
5-[2-(6-ethoxy-1-methylquinolin-2-ylidene)ethylidene]quinolin-8-one
CID 6786028
5-[2-(1-methyl-2-pyridinylidene)ethylidene]quinolin-8-one
CID 6822212
4,7-phenanthroline-5,6-dione
CID 6764
(5Z)-5-[(2E)-2-(5-ethyl-1-methyl-2-pyridinylidene)ethylidene]quinolin-8-one
CID 6159879
(5Z)-5-[(2Z)-2-(2-methylisoquinolin-1-ylidene)ethylidene]quinolin-8-one
CID 54612153
6-methoxypyrrolo[3,4-b]pyridine-5,7-dione
CID 59172841

Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate?
The IUPAC name of (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate (CID 171376897) is (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate.
What is the SMILES notation for (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate?
The canonical SMILES for (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate is CC1=C/C(=C\C=C2\C=Cc3cccc(O)c3N2C)C(=O)c2ncccc21.COS(=O)(=O)O.
What is the InChIKey of (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate?
The InChIKey is LKTPAQRLZVDDHV-GLLSOQDISA-N. 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)/b16-9+,17-11-;.
What are the key properties of (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate?
(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate has a molecular weight of 454.50 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate is sourced from PubChem (CID 171376897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).