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

C34H32IN3 — CID 88748709

IUPAC(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
SMILESCCN1C=C/C(=C\C=C\c2cc[n+](CC)c3ccccc23)c2ccccc21.[I-].c1ccc2ncccc2c1
InChIInChI=1S/C25H25N2.C9H7N.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;1-2-6-9-8(4-1)5-3-7-10-9;/h5-19H,3-4H2,1-2H3;1-7H;1H/q+1;;/p-1
InChIKeyOIHFFEHJEMUHJM-UHFFFAOYSA-M
MW609.56 g/mol
LogP4.84
Rot. Bonds4

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

(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide (PubChem CID 88748709) has the molecular formula C34H32IN3 and a molecular weight of 609.56 g/mol. Its IUPAC name is (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide.

Molecular Properties

Compound Name(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
PubChem CID88748709
Molecular FormulaC34H32IN3
Molecular Weight609.56 g/mol
Exact Mass609.16
IUPAC Name(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
SMILESCCN1C=C/C(=C\C=C\c2cc[n+](CC)c3ccccc23)c2ccccc21.[I-].c1ccc2ncccc2c1
InChIInChI=1S/C25H25N2.C9H7N.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;1-2-6-9-8(4-1)5-3-7-10-9;/h5-19H,3-4H2,1-2H3;1-7H;1H/q+1;;/p-1
InChIKeyOIHFFEHJEMUHJM-UHFFFAOYSA-M
XLogP4.84
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
CID 174145759
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite
CID 171517562
(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
CID 56845169
(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium
CID 54488715
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
CID 173497507
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
CID 20641135
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
2-[2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
CID 164979614

Frequently Asked Questions

What is the IUPAC name of (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide?
The IUPAC name of (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide (CID 88748709) is (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide.
What is the SMILES notation for (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide?
The canonical SMILES for (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide is CCN1C=C/C(=C\C=C\c2cc[n+](CC)c3ccccc23)c2ccccc21.[I-].c1ccc2ncccc2c1.
What is the InChIKey of (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide?
The InChIKey is OIHFFEHJEMUHJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N2.C9H7N.HI/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25;1-2-6-9-8(4-1)5-3-7-10-9;/h5-19H,3-4H2,1-2H3;1-7H;1H/q+1;;/p-1.
What are the key properties of (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide?
(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide has a molecular weight of 609.56 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide is sourced from PubChem (CID 88748709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).