(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate

C34H34N2O3S — CID 54603538

IUPAC(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
SMILESCCN1/C(=C/C=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H27N2.C7H8O3S/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-21H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGMSYLDHADURIOG-UHFFFAOYSA-M
MW550.72 g/mol
LogP7.05
Rot. Bonds6

About (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate

(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate (PubChem CID 54603538) has the molecular formula C34H34N2O3S and a molecular weight of 550.72 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
PubChem CID54603538
Molecular FormulaC34H34N2O3S
Molecular Weight550.72 g/mol
Exact Mass550.23
IUPAC Name(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
SMILESCCN1/C(=C/C=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C27H27N2.C7H8O3S/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-21H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGMSYLDHADURIOG-UHFFFAOYSA-M
XLogP7.05
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 44669734
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline
CID 162118638
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione
CID 173492811
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-5-ol;4-methylbenzenesulfonate
CID 21233397
1-ethyl-2-[2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]quinoline iodide
CID 53422446
1-ethyl-2-[5-(1-ethyl-2H-quinolin-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonic acid
CID 71363447
1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline
CID 58583781
(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate?
The IUPAC name of (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate (CID 54603538) is (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate.
What is the SMILES notation for (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate?
The canonical SMILES for (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate is CCN1/C(=C/C=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate?
The InChIKey is GMSYLDHADURIOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N2.C7H8O3S/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;1-6-2-4-7(5-3-6)11(8,9)10/h5-21H,3-4H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate?
(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate has a molecular weight of 550.72 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate is sourced from PubChem (CID 54603538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).