1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide

C25H27IN2 — CID 171149843

IUPAC1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
SMILESCCN1C(=Cc2ccc3cc(C)ccc3[n+]2CC)C=Cc2cc(C)ccc21.[I-]
InChIInChI=1S/C25H27N2.HI/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)17-23-12-10-21-16-19(4)8-14-25(21)27(23)6-2;/h7-17H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyLTDMIWYMYDNEDZ-UHFFFAOYSA-M
MW482.41 g/mol
LogP2.66
Rot. Bonds3

About 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide

1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide (PubChem CID 171149843) has the molecular formula C25H27IN2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
PubChem CID171149843
Molecular FormulaC25H27IN2
Molecular Weight482.41 g/mol
Exact Mass482.12
IUPAC Name1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
SMILESCCN1C(=Cc2ccc3cc(C)ccc3[n+]2CC)C=Cc2cc(C)ccc21.[I-]
InChIInChI=1S/C25H27N2.HI/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)17-23-12-10-21-16-19(4)8-14-25(21)27(23)6-2;/h7-17H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyLTDMIWYMYDNEDZ-UHFFFAOYSA-M
XLogP2.66
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 52.66
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

(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
CID 45488229
3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
CID 3146441
3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
CID 146051138
(2E)-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazole iodide
CID 6441922
1-ethyl-6-methyl-2-[(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium
CID 4069411
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
CID 137152781
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
(2Z)-5-cyclohexyl-3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 58601270
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 135511623
(2Z)-3-ethyl-2-[(1-ethyl-7-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 11979294
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide?
The IUPAC name of 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide (CID 171149843) is 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide?
The canonical SMILES for 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide is CCN1C(=Cc2ccc3cc(C)ccc3[n+]2CC)C=Cc2cc(C)ccc21.[I-].
What is the InChIKey of 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide?
The InChIKey is LTDMIWYMYDNEDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N2.HI/c1-5-26-22(11-9-20-15-18(3)7-13-24(20)26)17-23-12-10-21-16-19(4)8-14-25(21)27(23)6-2;/h7-17H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide?
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide has a molecular weight of 482.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide is sourced from PubChem (CID 171149843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).