(4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide

C23H23IN2 — CID 11947729

IUPAC(4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide
SMILESCCN1C=C/C(=C\c2cc[n+](CC)c3ccccc23)c2ccccc21.[I-]
InChIInChI=1S/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyBFVPXROCOCTNOP-UHFFFAOYSA-M
MW454.36 g/mol
LogP2.05
Rot. Bonds3

About (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide

(4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide (PubChem CID 11947729) has the molecular formula C23H23IN2 and a molecular weight of 454.36 g/mol. Its IUPAC name is (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide.

Molecular Properties

Compound Name(4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide
PubChem CID11947729
Molecular FormulaC23H23IN2
Molecular Weight454.36 g/mol
Exact Mass454.09
IUPAC Name(4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide
SMILESCCN1C=C/C(=C\c2cc[n+](CC)c3ccccc23)c2ccccc21.[I-]
InChIInChI=1S/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyBFVPXROCOCTNOP-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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(+-)-Dimethindene
CID 21855
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
4-Methylquinoline
CID 10285

Frequently Asked Questions

What is the IUPAC name of (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide?
The IUPAC name of (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide (CID 11947729) is (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide.
What is the SMILES notation for (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide?
The canonical SMILES for (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide is CCN1C=C/C(=C\c2cc[n+](CC)c3ccccc23)c2ccccc21.[I-].
What is the InChIKey of (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide?
The InChIKey is BFVPXROCOCTNOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide?
(4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-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 (4E)-1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline iodide is sourced from PubChem (CID 11947729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).