2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide

C23H20BrNO2 — CID 178159408

IUPAC2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide
SMILESCOc1ccc2c(c1)C(=O)C(=Cc1ccc[n+](Cc3ccccc3)c1)C2.[Br-]
InChIInChI=1S/C23H20NO2.BrH/c1-26-21-10-9-19-13-20(23(25)22(19)14-21)12-18-8-5-11-24(16-18)15-17-6-3-2-4-7-17;/h2-12,14,16H,13,15H2,1H3;1H/q+1;/p-1
InChIKeyIXONSMIGFAPBID-UHFFFAOYSA-M
MW422.32 g/mol
LogP0.86
Rot. Bonds4

About 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide

2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide (PubChem CID 178159408) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide.

Molecular Properties

Compound Name2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide
PubChem CID178159408
Molecular FormulaC23H20BrNO2
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide
SMILESCOc1ccc2c(c1)C(=O)C(=Cc1ccc[n+](Cc3ccccc3)c1)C2.[Br-]
InChIInChI=1S/C23H20NO2.BrH/c1-26-21-10-9-19-13-20(23(25)22(19)14-21)12-18-8-5-11-24(16-18)15-17-6-3-2-4-7-17;/h2-12,14,16H,13,15H2,1H3;1H/q+1;/p-1
InChIKeyIXONSMIGFAPBID-UHFFFAOYSA-M
XLogP0.86
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one
CID 178159409
2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide
CID 178159376
(2Z)-6-methoxy-2-[[4-(4-phenylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 134130901
2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 54264295
6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441
2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 176732032
sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate
CID 75356207
2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide
CID 178159380
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methoxy-3H-inden-1-one
CID 53315284
N-[4-[(E)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]-2-[methyl(propyl)amino]acetamide
CID 166642387

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide?
The IUPAC name of 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide (CID 178159408) is 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide.
What is the SMILES notation for 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide?
The canonical SMILES for 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide is COc1ccc2c(c1)C(=O)C(=Cc1ccc[n+](Cc3ccccc3)c1)C2.[Br-].
What is the InChIKey of 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide?
The InChIKey is IXONSMIGFAPBID-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20NO2.BrH/c1-26-21-10-9-19-13-20(23(25)22(19)14-21)12-18-8-5-11-24(16-18)15-17-6-3-2-4-7-17;/h2-12,14,16H,13,15H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide?
2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide has a molecular weight of 422.32 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide is sourced from PubChem (CID 178159408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).