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

C23H22NO6S+ — CID 5474363

IUPAC2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.C[n+]1c(/C=C/c2c(O)ccc3ccccc23)ccc2cccc(O)c21
InChIInChI=1S/C22H17NO2.CH4O4S/c1-23-17(11-9-16-6-4-8-21(25)22(16)23)12-13-19-18-7-3-2-5-15(18)10-14-20(19)24;1-5-6(2,3)4/h2-14,25H,1H3;1H3,(H,2,3,4)/p+1
InChIKeyJCPQWSVRPOFZNJ-UHFFFAOYSA-O
MW440.50 g/mol
LogP3.83
Rot. Bonds3

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

2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate (PubChem CID 5474363) has the molecular formula C23H22NO6S+ and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate
PubChem CID5474363
Molecular FormulaC23H22NO6S+
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.C[n+]1c(/C=C/c2c(O)ccc3ccccc23)ccc2cccc(O)c21
InChIInChI=1S/C22H17NO2.CH4O4S/c1-23-17(11-9-16-6-4-8-21(25)22(16)23)12-13-19-18-7-3-2-5-15(18)10-14-20(19)24;1-5-6(2,3)4/h2-14,25H,1H3;1H3,(H,2,3,4)/p+1
InChIKeyJCPQWSVRPOFZNJ-UHFFFAOYSA-O
XLogP3.83
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(E)-2-(8-hydroxy-1-methylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol;methyl hydrogen sulfate
CID 135573480
2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
CID 135534385
5-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]benzene-1,3-diol
CID 44516242
2-[2-(8-hydroxyquinolin-5-yl)ethenyl]-1-methylquinolin-1-ium-8-ol chloride
CID 137221718
1-[(E)-2-(3-methoxyphenyl)ethenyl]naphthalen-2-ol
CID 57387489
(E)-4-(2-hydroxynaphthalen-1-yl)but-3-en-2-one
CID 14509487
methyl (E)-3-(2-hydroxynaphthalen-1-yl)-2-methylprop-2-enoate
CID 134891901
N-[(2-hydroxynaphthalen-1-yl)methylidene]-4-methoxybenzenesulfonamide
CID 148783161
methanesulfonic acid;phenanthren-1-ol
CID 175029052
4-[(Z)-2-(6-ethoxy-1-methylquinolin-1-ium-2-yl)ethenyl]naphthalen-1-ol iodide
CID 54612282
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
(NE)-N-[(2-hydroxynaphthalen-1-yl)methylidene]benzenesulfonamide
CID 135452793

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate?
The IUPAC name of 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate (CID 5474363) is 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate.
What is the SMILES notation for 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate?
The canonical SMILES for 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate is COS(=O)(=O)O.C[n+]1c(/C=C/c2c(O)ccc3ccccc23)ccc2cccc(O)c21.
What is the InChIKey of 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate?
The InChIKey is JCPQWSVRPOFZNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17NO2.CH4O4S/c1-23-17(11-9-16-6-4-8-21(25)22(16)23)12-13-19-18-7-3-2-5-15(18)10-14-20(19)24;1-5-6(2,3)4/h2-14,25H,1H3;1H3,(H,2,3,4)/p+1.
What are the key properties of 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate?
2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate has a molecular weight of 440.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-1-methylquinolin-1-ium-8-ol;methyl hydrogen sulfate is sourced from PubChem (CID 5474363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).