potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate

C25H26KN2O6S2+ — CID 137145955

IUPACpotassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(/C=C2\C=Cc3ccccc3N2CCCS(=O)(=O)O)ccc2ccccc21.[K+]
InChIInChI=1S/C25H26N2O6S2.K/c28-34(29,30)17-5-15-26-22(13-11-20-7-1-3-9-24(20)26)19-23-14-12-21-8-2-4-10-25(21)27(23)16-6-18-35(31,32)33;/h1-4,7-14,19H,5-6,15-18H2,(H-,28,29,30,31,32,33);/q;+1
InChIKeyRCIVRERZMVXAKE-UHFFFAOYSA-N
MW553.72 g/mol
LogP0.22
Rot. Bonds9

About potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate

potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 137145955) has the molecular formula C25H26KN2O6S2+ and a molecular weight of 553.72 g/mol. Its IUPAC name is potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
PubChem CID137145955
Molecular FormulaC25H26KN2O6S2+
Molecular Weight553.72 g/mol
Exact Mass553.09
IUPAC Namepotassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(/C=C2\C=Cc3ccccc3N2CCCS(=O)(=O)O)ccc2ccccc21.[K+]
InChIInChI=1S/C25H26N2O6S2.K/c28-34(29,30)17-5-15-26-22(13-11-20-7-1-3-9-24(20)26)19-23-14-12-21-8-2-4-10-25(21)27(23)16-6-18-35(31,32)33;/h1-4,7-14,19H,5-6,15-18H2,(H-,28,29,30,31,32,33);/q;+1
InChIKeyRCIVRERZMVXAKE-UHFFFAOYSA-N
XLogP0.22
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.72
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate with MolForge

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Related Compounds

4-[2-[[1-[2-(4-methoxyphenyl)-2-sulfoethyl]quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 54014582
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate
CID 53438011
3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
CID 3146441
3-oxo-4-[[1-[3-(trimethylazaniumyl)propyl]quinolin-1-ium-2-yl]methylidene]-2-[[1-[3-(trimethylazaniumyl)propyl]quinolin-2-ylidene]methyl]cyclobuten-1-olate
CID 158843380
(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 44669734
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline;3-[5-methoxy-2-[(2E)-2-[[1-(3-sulfonatopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 117069348
3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 4548738
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate (CID 137145955) is potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(/C=C2\C=Cc3ccccc3N2CCCS(=O)(=O)O)ccc2ccccc21.[K+].
What is the InChIKey of potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is RCIVRERZMVXAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S2.K/c28-34(29,30)17-5-15-26-22(13-11-20-7-1-3-9-24(20)26)19-23-14-12-21-8-2-4-10-25(21)27(23)16-6-18-35(31,32)33;/h1-4,7-14,19H,5-6,15-18H2,(H-,28,29,30,31,32,33);/q;+1.
What are the key properties of potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 553.72 g/mol, XLogP of 0.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 137145955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).