(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide

C23H23IN2 — CID 5484462

IUPAC(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide
SMILESCCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]
InChIInChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyGMYRVMSXMHEDTL-UHFFFAOYSA-M
MW454.36 g/mol
LogP2.05
Rot. Bonds3

About (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide

(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide (PubChem CID 5484462) has the molecular formula C23H23IN2 and a molecular weight of 454.36 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide
PubChem CID5484462
Molecular FormulaC23H23IN2
Molecular Weight454.36 g/mol
Exact Mass454.09
IUPAC Name(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide
SMILESCCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]
InChIInChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyGMYRVMSXMHEDTL-UHFFFAOYSA-M
XLogP2.05
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tacrine
CID 1935
Dequalinium Chloride
CID 10649
Quinoline
CID 7047
Acridine
CID 9215
Pyrvinium
CID 5281035
Ethidium Bromide
CID 14710
Acridine Orange Base
CID 62344
Acriflavine
CID 443101
Dequalinium
CID 2993
Tacrine Hydrochloride
CID 2723754
9-Aminoacridine
CID 7019
2-Methylquinoline
CID 7060

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide?
The IUPAC name of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide (CID 5484462) is (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide.
What is the SMILES notation for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide?
The canonical SMILES for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide is CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-].
What is the InChIKey of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide?
The InChIKey is GMYRVMSXMHEDTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide?
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide has a molecular weight of 454.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide is sourced from PubChem (CID 5484462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).