(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide

C24H25IN2 — CID 146051221

IUPAC(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide
SMILESCCN1/C(=C/c2ccc(C)c[n+]2C)C=Cc2cc(C)c3ccccc3c21.[I-]
InChIInChI=1S/C24H25N2.HI/c1-5-26-21(15-20-12-10-17(2)16-25(20)4)13-11-19-14-18(3)22-8-6-7-9-23(22)24(19)26;/h6-16H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyKELDFUFAFGBBAC-UHFFFAOYSA-M
MW468.38 g/mol
LogP2.18
Rot. Bonds2

About (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide

(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide (PubChem CID 146051221) has the molecular formula C24H25IN2 and a molecular weight of 468.38 g/mol. Its IUPAC name is (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide.

Molecular Properties

Compound Name(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide
PubChem CID146051221
Molecular FormulaC24H25IN2
Molecular Weight468.38 g/mol
Exact Mass468.11
IUPAC Name(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide
SMILESCCN1/C(=C/c2ccc(C)c[n+]2C)C=Cc2cc(C)c3ccccc3c21.[I-]
InChIInChI=1S/C24H25N2.HI/c1-5-26-21(15-20-12-10-17(2)16-25(20)4)13-11-19-14-18(3)22-8-6-7-9-23(22)24(19)26;/h6-16H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyKELDFUFAFGBBAC-UHFFFAOYSA-M
XLogP2.18
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline
CID 46500798
(2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide
CID 146051220
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
CID 171149843
(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
CID 45488229
(2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 146048665
(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
(2Z)-1,6-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 5400137
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
CID 137152781
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 135511623

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide?
The IUPAC name of (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide (CID 146051221) is (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide.
What is the SMILES notation for (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide?
The canonical SMILES for (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide is CCN1/C(=C/c2ccc(C)c[n+]2C)C=Cc2cc(C)c3ccccc3c21.[I-].
What is the InChIKey of (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide?
The InChIKey is KELDFUFAFGBBAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N2.HI/c1-5-26-21(15-20-12-10-17(2)16-25(20)4)13-11-19-14-18(3)22-8-6-7-9-23(22)24(19)26;/h6-16H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide?
(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide has a molecular weight of 468.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline iodide is sourced from PubChem (CID 146051221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).