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

C25H25Br2NO2 — CID 118558065

IUPAC2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
SMILESCOc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C)c3)cc1Br)C2=O.[Br-]
InChIInChI=1S/C25H25BrNO2.BrH/c1-17-4-3-5-18(12-17)15-27-11-10-20(24(26)16-27)13-21-7-6-19-14-22(29-2)8-9-23(19)25(21)28;/h3-5,8-12,14,16,21H,6-7,13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyURQLWKHIBWHRSU-UHFFFAOYSA-M
MW531.29 g/mol
LogP2.09
Rot. Bonds5

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

2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (PubChem CID 118558065) has the molecular formula C25H25Br2NO2 and a molecular weight of 531.29 g/mol. Its IUPAC name is 2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide.

Molecular Properties

Compound Name2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
PubChem CID118558065
Molecular FormulaC25H25Br2NO2
Molecular Weight531.29 g/mol
Exact Mass529.03
IUPAC Name2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
SMILESCOc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C)c3)cc1Br)C2=O.[Br-]
InChIInChI=1S/C25H25BrNO2.BrH/c1-17-4-3-5-18(12-17)15-27-11-10-20(24(26)16-27)13-21-7-6-19-14-22(29-2)8-9-23(19)25(21)28;/h3-5,8-12,14,16,21H,6-7,13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyURQLWKHIBWHRSU-UHFFFAOYSA-M
XLogP2.09
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The IUPAC name of 2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (CID 118558065) is 2-[[3-bromo-1-[(3-methylphenyl)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-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The canonical SMILES for 2-[[3-bromo-1-[(3-methylphenyl)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)c3)cc1Br)C2=O.[Br-].
What is the InChIKey of 2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The InChIKey is URQLWKHIBWHRSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25BrNO2.BrH/c1-17-4-3-5-18(12-17)15-27-11-10-20(24(26)16-27)13-21-7-6-19-14-22(29-2)8-9-23(19)25(21)28;/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-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide has a molecular weight of 531.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is sourced from PubChem (CID 118558065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).