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

C27H28BrNO3 — CID 118557924

IUPAC2-[[3-acetyl-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)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C27H28NO3.BrH/c1-18-5-4-6-20(13-18)16-28-12-11-22(26(17-28)19(2)29)14-23-8-7-21-15-24(31-3)9-10-25(21)27(23)30;/h4-6,9-13,15,17,23H,7-8,14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyCOEOOEKWISUIBD-UHFFFAOYSA-M
MW494.43 g/mol
LogP1.53
Rot. Bonds6

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

2-[[3-acetyl-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (PubChem CID 118557924) has the molecular formula C27H28BrNO3 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-[[3-acetyl-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-acetyl-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide
PubChem CID118557924
Molecular FormulaC27H28BrNO3
Molecular Weight494.43 g/mol
Exact Mass493.13
IUPAC Name2-[[3-acetyl-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)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C27H28NO3.BrH/c1-18-5-4-6-20(13-18)16-28-12-11-22(26(17-28)19(2)29)14-23-8-7-21-15-24(31-3)9-10-25(21)27(23)30;/h4-6,9-13,15,17,23H,7-8,14,16H2,1-3H3;1H/q+1;/p-1
InChIKeyCOEOOEKWISUIBD-UHFFFAOYSA-M
XLogP1.53
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetyl-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-acetyl-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide (CID 118557924) is 2-[[3-acetyl-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-acetyl-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-acetyl-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)cc1C(C)=O)C2=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
The InChIKey is COEOOEKWISUIBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28NO3.BrH/c1-18-5-4-6-20(13-18)16-28-12-11-22(26(17-28)19(2)29)14-23-8-7-21-15-24(31-3)9-10-25(21)27(23)30;/h4-6,9-13,15,17,23H,7-8,14,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-acetyl-1-[(3-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide?
2-[[3-acetyl-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 494.43 g/mol, XLogP of 1.53, 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-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one bromide is sourced from PubChem (CID 118557924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).