(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline

C25H25N2+ — CID 6618664

IUPAC(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
SMILESCCN1/C(=C/C=C/c2cc[n+](CC)c3ccccc23)C=Cc2ccccc21
InChIInChI=1S/C25H25N2/c1-3-26-19-18-20(23-13-6-8-15-25(23)26)11-9-12-22-17-16-21-10-5-7-14-24(21)27(22)4-2/h5-19H,3-4H2,1-2H3/q+1
InChIKeyONKAXOHRKIYFDJ-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.60
Rot. Bonds4

About (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline

(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline (PubChem CID 6618664) has the molecular formula C25H25N2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
PubChem CID6618664
Molecular FormulaC25H25N2+
Molecular Weight353.49 g/mol
Exact Mass353.20
IUPAC Name(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
SMILESCCN1/C(=C/C=C/c2cc[n+](CC)c3ccccc23)C=Cc2ccccc21
InChIInChI=1S/C25H25N2/c1-3-26-19-18-20(23-13-6-8-15-25(23)26)11-9-12-22-17-16-21-10-5-7-14-24(21)27(22)4-2/h5-19H,3-4H2,1-2H3/q+1
InChIKeyONKAXOHRKIYFDJ-UHFFFAOYSA-N
XLogP5.60
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+-)-Dimethindene
CID 21855
Dequalinium Chloride
CID 10649
Quinoline
CID 7047
Pheniramine
CID 4761
Acridine
CID 9215
Pyrvinium
CID 5281035
6-Methylquinoline
CID 7059
Acridine Orange Base
CID 62344
Azatadine
CID 19861
Dequalinium
CID 2993
Latrepirdine
CID 197033
4,7-Diphenyl-1,10-phenanthroline
CID 72812

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline?
The IUPAC name of (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline (CID 6618664) is (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline.
What is the SMILES notation for (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline?
The canonical SMILES for (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline is CCN1/C(=C/C=C/c2cc[n+](CC)c3ccccc23)C=Cc2ccccc21.
What is the InChIKey of (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline?
The InChIKey is ONKAXOHRKIYFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2/c1-3-26-19-18-20(23-13-6-8-15-25(23)26)11-9-12-22-17-16-21-10-5-7-14-24(21)27(22)4-2/h5-19H,3-4H2,1-2H3/q+1.
What are the key properties of (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline?
(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline has a molecular weight of 353.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline is sourced from PubChem (CID 6618664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).