2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide

C27H25BrF3NO3 — CID 118557887

IUPAC2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
SMILESCOc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C(F)(F)F)c3)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C27H25F3NO3.BrH/c1-17(32)25-16-31(15-18-4-3-5-22(12-18)27(28,29)30)11-10-20(25)13-21-7-6-19-14-23(34-2)8-9-24(19)26(21)33;/h3-5,8-12,14,16,21H,6-7,13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyWRRCVQIBIBJLKL-UHFFFAOYSA-M
MW548.40 g/mol
LogP2.24
Rot. Bonds6

About 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide

2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (PubChem CID 118557887) has the molecular formula C27H25BrF3NO3 and a molecular weight of 548.40 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide.

Molecular Properties

Compound Name2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
PubChem CID118557887
Molecular FormulaC27H25BrF3NO3
Molecular Weight548.40 g/mol
Exact Mass547.10
IUPAC Name2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
SMILESCOc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C(F)(F)F)c3)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C27H25F3NO3.BrH/c1-17(32)25-16-31(15-18-4-3-5-22(12-18)27(28,29)30)11-10-20(25)13-21-7-6-19-14-23(34-2)8-9-24(19)26(21)33;/h3-5,8-12,14,16,21H,6-7,13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyWRRCVQIBIBJLKL-UHFFFAOYSA-M
XLogP2.24
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Jwh-367
CID 44418330
(5-(4-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418354
Methyl 5-(6-methoxynaphthalen-2-yl)pyridine-3-carboxylate
CID 25034347
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
(7-methoxynaphthalen-1-yl)(1-pentyl-1H-indol-3-yl)methanone
CID 45271217
(7-Methoxynaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone
CID 45271218
(2E)-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
CID 137651178
(2Z)-6-methoxy-2-(pyridin-2-ylmethylene)-3,4-dihydronaphthalen-1(2H)-one
CID 5803693
AS2QT83Y3Z
CID 10112210
1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-YL)methylpyridinium bromide
CID 10204472
Pyridinium, 4-[(E)-(1,3-dihydro-5,6-dimethoxy-1-oxo-2H-inden-2-ylidene)methyl]-1-(phenylmethyl)-, bromide (1:1)
CID 15340688
1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylidenemethyl)-pyridinium
CID 15340689

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (CID 118557887) is 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide.
What is the SMILES notation for 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C(F)(F)F)c3)cc1C(C)=O)C2=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The InChIKey is WRRCVQIBIBJLKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25F3NO3.BrH/c1-17(32)25-16-31(15-18-4-3-5-22(12-18)27(28,29)30)11-10-20(25)13-21-7-6-19-14-23(34-2)8-9-24(19)26(21)33;/h3-5,8-12,14,16,21H,6-7,13,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide has a molecular weight of 548.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is sourced from PubChem (CID 118557887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).