3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid

C26H29N2O3S+ — CID 3146441

IUPAC3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
SMILESCC[n+]1c(C=C2C=Cc3ccc(C)cc3N2CCCS(=O)(=O)O)ccc2cc(C)ccc21
InChIInChI=1S/C26H28N2O3S/c1-4-27-23(12-10-22-16-19(2)7-13-25(22)27)18-24-11-9-21-8-6-20(3)17-26(21)28(24)14-5-15-32(29,30)31/h6-13,16-18H,4-5,14-15H2,1-3H3/p+1
InChIKeyVDRDYKSAJYQTRY-UHFFFAOYSA-O
MW449.60 g/mol
LogP4.92
Rot. Bonds6

About 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid

3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid (PubChem CID 3146441) has the molecular formula C26H29N2O3S+ and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
PubChem CID3146441
Molecular FormulaC26H29N2O3S+
Molecular Weight449.60 g/mol
Exact Mass449.19
IUPAC Name3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
SMILESCC[n+]1c(C=C2C=Cc3ccc(C)cc3N2CCCS(=O)(=O)O)ccc2cc(C)ccc21
InChIInChI=1S/C26H28N2O3S/c1-4-27-23(12-10-22-16-19(2)7-13-25(22)27)18-24-11-9-21-8-6-20(3)17-26(21)28(24)14-5-15-32(29,30)31/h6-13,16-18H,4-5,14-15H2,1-3H3/p+1
InChIKeyVDRDYKSAJYQTRY-UHFFFAOYSA-O
XLogP4.92
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
CID 171149843
potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 137145955
3-[(2E)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
CID 177476736
4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 54014582
3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 6912465
(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
CID 45488229
3-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 46499292
1-ethyl-6-methyl-2-[(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium
CID 4069411
(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
CID 6441922
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
(2Z)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-fluoro-3-methyl-1,3-benzoxazole
CID 134118887

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid (CID 3146441) is 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid is CC[n+]1c(C=C2C=Cc3ccc(C)cc3N2CCCS(=O)(=O)O)ccc2cc(C)ccc21.
What is the InChIKey of 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid?
The InChIKey is VDRDYKSAJYQTRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O3S/c1-4-27-23(12-10-22-16-19(2)7-13-25(22)27)18-24-11-9-21-8-6-20(3)17-26(21)28(24)14-5-15-32(29,30)31/h6-13,16-18H,4-5,14-15H2,1-3H3/p+1.
What are the key properties of 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid?
3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid has a molecular weight of 449.60 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3146441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).