2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide

C24H22BrNO2 — CID 178159376

IUPAC2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide
SMILESCOc1ccc2c(c1)C(=O)C(=Cc1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIInChI=1S/C24H22NO2.BrH/c1-27-22-10-9-20-7-8-21(24(26)23(20)16-22)15-18-11-13-25(14-12-18)17-19-5-3-2-4-6-19;/h2-6,9-16H,7-8,17H2,1H3;1H/q+1;/p-1
InChIKeyRKNVPOYMFGZLEU-UHFFFAOYSA-M
MW436.35 g/mol
LogP1.25
Rot. Bonds4

About 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide

2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide (PubChem CID 178159376) has the molecular formula C24H22BrNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide.

Molecular Properties

Compound Name2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide
PubChem CID178159376
Molecular FormulaC24H22BrNO2
Molecular Weight436.35 g/mol
Exact Mass435.08
IUPAC Name2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide
SMILESCOc1ccc2c(c1)C(=O)C(=Cc1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIInChI=1S/C24H22NO2.BrH/c1-27-22-10-9-20-7-8-21(24(26)23(20)16-22)15-18-11-13-25(14-12-18)17-19-5-3-2-4-6-19;/h2-6,9-16H,7-8,17H2,1H3;1H/q+1;/p-1
InChIKeyRKNVPOYMFGZLEU-UHFFFAOYSA-M
XLogP1.25
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 51.25
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-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one bromide
CID 178159380
2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide
CID 178159408
2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one
CID 178159409
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
2-[[1-[(3-bromophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 176732032
2-(furan-2-ylmethylidene)-7-methoxy-3,4-dihydronaphthalen-1-one
CID 67619456
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
CID 5468133
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
(2Z)-6-methoxy-2-[[4-(4-phenylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 134130901
ethane;5-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 90841573
(2E)-7-methoxy-2-[(1-methylindol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 134154729

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide?
The IUPAC name of 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide (CID 178159376) is 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide.
What is the SMILES notation for 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide?
The canonical SMILES for 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide is COc1ccc2c(c1)C(=O)C(=Cc1cc[n+](Cc3ccccc3)cc1)CC2.[Br-].
What is the InChIKey of 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide?
The InChIKey is RKNVPOYMFGZLEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22NO2.BrH/c1-27-22-10-9-20-7-8-21(24(26)23(20)16-22)15-18-11-13-25(14-12-18)17-19-5-3-2-4-6-19;/h2-6,9-16H,7-8,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide?
2-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide has a molecular weight of 436.35 g/mol, XLogP of 1.25, 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-4-yl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one bromide is sourced from PubChem (CID 178159376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).