3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid

C26H27N2O3S+ — CID 6612237

IUPAC3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCN1/C(=C/C=C/c2cc[n+](CCCS(=O)(=O)O)c3ccccc23)C=Cc2ccccc21
InChIInChI=1S/C26H26N2O3S/c1-2-28-23(16-15-22-9-3-5-13-25(22)28)11-7-10-21-17-19-27(18-8-20-32(29,30)31)26-14-6-4-12-24(21)26/h3-7,9-17,19H,2,8,18,20H2,1H3/p+1
InChIKeyVHDUBNQVOFRZST-UHFFFAOYSA-O
MW447.58 g/mol
LogP4.86
Rot. Bonds7

About 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 6612237) has the molecular formula C26H27N2O3S+ and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID6612237
Molecular FormulaC26H27N2O3S+
Molecular Weight447.58 g/mol
Exact Mass447.17
IUPAC Name3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCN1/C(=C/C=C/c2cc[n+](CCCS(=O)(=O)O)c3ccccc23)C=Cc2ccccc21
InChIInChI=1S/C26H26N2O3S/c1-2-28-23(16-15-22-9-3-5-13-25(22)28)11-7-10-21-17-19-27(18-8-20-32(29,30)31)26-14-6-4-12-24(21)26/h3-7,9-17,19H,2,8,18,20H2,1H3/p+1
InChIKeyVHDUBNQVOFRZST-UHFFFAOYSA-O
XLogP4.86
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 6912501
(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole
CID 6437095
3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 5344713
(2Z,5Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 11533950
3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 162051975
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
CID 143650003
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
trimethyl-[3-[4-[3-(3-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
CID 74393254
3-[2-[(E,3Z)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 22310334
1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole
CID 58697442

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid (CID 6612237) is 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid is CCN1/C(=C/C=C/c2cc[n+](CCCS(=O)(=O)O)c3ccccc23)C=Cc2ccccc21.
What is the InChIKey of 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is VHDUBNQVOFRZST-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O3S/c1-2-28-23(16-15-22-9-3-5-13-25(22)28)11-7-10-21-17-19-27(18-8-20-32(29,30)31)26-14-6-4-12-24(21)26/h3-7,9-17,19H,2,8,18,20H2,1H3/p+1.
What are the key properties of 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 447.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6612237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).