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

C24H25IN2 — CID 146051220

IUPAC(2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide
SMILESCC[n+]1cc(C)ccc1/C=C1\C=Cc2cc(C)c3ccccc3c2N1C.[I-]
InChIInChI=1S/C24H25N2.HI/c1-5-26-16-17(2)10-12-21(26)15-20-13-11-19-14-18(3)22-8-6-7-9-23(22)24(19)25(20)4;/h6-16H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyKPSAMFSXCRXCDI-UHFFFAOYSA-M
MW468.38 g/mol
LogP2.27
Rot. Bonds2

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

(2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide (PubChem CID 146051220) has the molecular formula C24H25IN2 and a molecular weight of 468.38 g/mol. Its IUPAC name is (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide.

Molecular Properties

Compound Name(2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide
PubChem CID146051220
Molecular FormulaC24H25IN2
Molecular Weight468.38 g/mol
Exact Mass468.11
IUPAC Name(2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide
SMILESCC[n+]1cc(C)ccc1/C=C1\C=Cc2cc(C)c3ccccc3c2N1C.[I-]
InChIInChI=1S/C24H25N2.HI/c1-5-26-16-17(2)10-12-21(26)15-20-13-11-19-14-18(3)22-8-6-7-9-23(22)24(19)25(20)4;/h6-16H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyKPSAMFSXCRXCDI-UHFFFAOYSA-M
XLogP2.27
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 ≤ 52.27
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 iodide
CID 146051221
(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline
CID 46500798
(2E)-1,7-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 146048665
(2Z)-1,6-dimethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 5400137
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
CID 171149843
(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
3-[2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-7-methylquinolin-1-yl]propane-1-sulfonic acid
CID 3146441
4-[(E)-2-(1-ethyl-5-methylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 24747991
(2E)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-ethyl-6-methylquinoline
CID 45488229
1-(2-ethyl-4-methylnaphthalen-1-yl)pyrrole-2,5-dione
CID 166071056
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide?
The IUPAC name of (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide (CID 146051220) is (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide.
What is the SMILES notation for (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide?
The canonical SMILES for (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide is CC[n+]1cc(C)ccc1/C=C1\C=Cc2cc(C)c3ccccc3c2N1C.[I-].
What is the InChIKey of (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide?
The InChIKey is KPSAMFSXCRXCDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N2.HI/c1-5-26-16-17(2)10-12-21(26)15-20-13-11-19-14-18(3)22-8-6-7-9-23(22)24(19)25(20)4;/h6-16H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide?
(2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide has a molecular weight of 468.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-ethyl-5-methylpyridin-1-ium-2-yl)methylidene]-1,6-dimethylbenzo[h]quinoline iodide is sourced from PubChem (CID 146051220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).