(2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one

C24H22NO3+ — CID 15340689

IUPAC(2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2
InChIInChI=1S/C24H22NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-12,14-15H,13,16H2,1-2H3/q+1/b20-12+
InChIKeyUCJOMTSRQPQWLO-UDWIEESQSA-N
MW372.44 g/mol
LogP3.86
Rot. Bonds5

About (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one

(2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 15340689) has the molecular formula C24H22NO3+ and a molecular weight of 372.44 g/mol. Its IUPAC name is (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID15340689
Molecular FormulaC24H22NO3+
Molecular Weight372.44 g/mol
Exact Mass372.16
IUPAC Name(2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2
InChIInChI=1S/C24H22NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-12,14-15H,13,16H2,1-2H3/q+1/b20-12+
InChIKeyUCJOMTSRQPQWLO-UDWIEESQSA-N
XLogP3.86
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 15340689) is (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3)cc1)C2.
What is the InChIKey of (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is UCJOMTSRQPQWLO-UDWIEESQSA-N. The full InChI is InChI=1S/C24H22NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-12,14-15H,13,16H2,1-2H3/q+1/b20-12+.
What are the key properties of (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 372.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 15340689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).