(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline

C24H25N2+ — CID 45488229

IUPAC(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
SMILESCCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)C=Cc2cc(C)ccc21
InChIInChI=1S/C24H25N2/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)16-21-10-8-19-14-17(2)6-12-23(19)25(21)4/h6-16H,5H2,1-4H3/q+1
InChIKeyZFAAOWWRWMUQCL-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.18
Rot. Bonds2

About (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline

(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline (PubChem CID 45488229) has the molecular formula C24H25N2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline.

Molecular Properties

Compound Name(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
PubChem CID45488229
Molecular FormulaC24H25N2+
Molecular Weight341.48 g/mol
Exact Mass341.20
IUPAC Name(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
SMILESCCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)C=Cc2cc(C)ccc21
InChIInChI=1S/C24H25N2/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)16-21-10-8-19-14-17(2)6-12-23(19)25(21)4/h6-16H,5H2,1-4H3/q+1
InChIKeyZFAAOWWRWMUQCL-UHFFFAOYSA-N
XLogP5.18
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.18
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
CID 171149843
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 135511623
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
CID 137152781
3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
CID 146051138
2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethylthieno[3,2-e][1,3]benzothiazole
CID 3149296
3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
CID 3146441
2-[(2E)-2-(1-ethyl-6-methylquinolin-2-ylidene)ethylidene]propanedinitrile
CID 6526426
1-ethyl-6-methoxy-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline
CID 75117229
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline
CID 46500798

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline?
The IUPAC name of (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline (CID 45488229) is (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline.
What is the SMILES notation for (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline?
The canonical SMILES for (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline is CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)C=Cc2cc(C)ccc21.
What is the InChIKey of (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline?
The InChIKey is ZFAAOWWRWMUQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)16-21-10-8-19-14-17(2)6-12-23(19)25(21)4/h6-16H,5H2,1-4H3/q+1.
What are the key properties of (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline?
(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline has a molecular weight of 341.48 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline is sourced from PubChem (CID 45488229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).