(6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate

C19H19NO6S — CID 171376862

IUPAC(6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate
SMILESCN1/C(=C/C=C2\C=CC=CC2=O)C=Cc2cccc(O)c21.COS(=O)(=O)O
InChIInChI=1S/C18H15NO2.CH4O4S/c1-19-15(11-9-13-5-2-3-7-16(13)20)12-10-14-6-4-8-17(21)18(14)19;1-5-6(2,3)4/h2-12,21H,1H3;1H3,(H,2,3,4)/b13-9+,15-11+;
InChIKeyUFEXKFJUHSGOMV-OOXGGUGISA-N
MW389.43 g/mol
LogP2.80
Rot. Bonds2

About (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate

(6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate (PubChem CID 171376862) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate.

Molecular Properties

Compound Name(6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate
PubChem CID171376862
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate
SMILESCN1/C(=C/C=C2\C=CC=CC2=O)C=Cc2cccc(O)c21.COS(=O)(=O)O
InChIInChI=1S/C18H15NO2.CH4O4S/c1-19-15(11-9-13-5-2-3-7-16(13)20)12-10-14-6-4-8-17(21)18(14)19;1-5-6(2,3)4/h2-12,21H,1H3;1H3,(H,2,3,4)/b13-9+,15-11+;
InChIKeyUFEXKFJUHSGOMV-OOXGGUGISA-N
XLogP2.80
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one;methyl hydrogen sulfate
CID 171376897
(7E)-7-[(2Z)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]-5-methylquinolin-8-one
CID 54603064
methyl hydrogen sulfate;phenol
CID 174688864
2-(1-methylquinolin-2-ylidene)acetaldehyde
CID 4702150
2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid
CID 159863525
copper;methyl hydrogen sulfate
CID 175275891
2-amino-8-hydroxy-1-methoxy-2H-naphthalene-1-sulfonic acid
CID 175411692
(6E)-6-[(N,3-dihydroxyanilino)methylidene]cyclohexa-2,4-dien-1-one
CID 22807854
methanesulfonic acid;2-methoxyphenol
CID 71332079
cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 159253818
(6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one
CID 177491993
potassium;hydride;3-hydroxy-2-methoxybenzenesulfonic acid
CID 175242674

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate?
The IUPAC name of (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate (CID 171376862) is (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate.
What is the SMILES notation for (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate?
The canonical SMILES for (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate is CN1/C(=C/C=C2\C=CC=CC2=O)C=Cc2cccc(O)c21.COS(=O)(=O)O.
What is the InChIKey of (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate?
The InChIKey is UFEXKFJUHSGOMV-OOXGGUGISA-N. The full InChI is InChI=1S/C18H15NO2.CH4O4S/c1-19-15(11-9-13-5-2-3-7-16(13)20)12-10-14-6-4-8-17(21)18(14)19;1-5-6(2,3)4/h2-12,21H,1H3;1H3,(H,2,3,4)/b13-9+,15-11+;.
What are the key properties of (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate?
(6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate has a molecular weight of 389.43 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(2E)-2-(8-hydroxy-1-methylquinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;methyl hydrogen sulfate is sourced from PubChem (CID 171376862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).