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

C24H25N2+ — CID 46500798

IUPAC(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline
SMILESCCN1/C(=C/c2ccc(C)c[n+]2C)C=Cc2cc(C)c3ccccc3c21
InChIInChI=1S/C24H25N2/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/q+1
InChIKeyZGNGCHLPHWFLCB-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.18
Rot. Bonds2

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

(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline (PubChem CID 46500798) has the molecular formula C24H25N2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline.

Molecular Properties

Compound Name(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline
PubChem CID46500798
Molecular FormulaC24H25N2+
Molecular Weight341.48 g/mol
Exact Mass341.20
IUPAC Name(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline
SMILESCCN1/C(=C/c2ccc(C)c[n+]2C)C=Cc2cc(C)c3ccccc3c21
InChIInChI=1S/C24H25N2/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/q+1
InChIKeyZGNGCHLPHWFLCB-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': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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?
The IUPAC name of (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline (CID 46500798) is (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline.
What is the SMILES notation for (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline?
The canonical SMILES for (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline is CCN1/C(=C/c2ccc(C)c[n+]2C)C=Cc2cc(C)c3ccccc3c21.
What is the InChIKey of (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline?
The InChIKey is ZGNGCHLPHWFLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2/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/q+1.
What are the key properties of (2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline?
(2E)-2-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline 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-[(1,5-dimethylpyridin-1-ium-2-yl)methylidene]-1-ethyl-6-methylbenzo[h]quinoline is sourced from PubChem (CID 46500798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).