2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide

C27H28BrNO2 — CID 118558040

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide
SMILESCC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)c(C)cc2C1=O.[Br-]
InChIInChI=1S/C27H28NO2.BrH/c1-17-7-5-6-8-22(17)15-28-10-9-21(26(16-28)20(4)29)13-24-14-23-11-18(2)19(3)12-25(23)27(24)30;/h5-12,16,24H,13-15H2,1-4H3;1H/q+1;/p-1
InChIKeyCFONVLSLTVFJDH-UHFFFAOYSA-M
MW478.43 g/mol
LogP1.75
Rot. Bonds5

About 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide

2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide (PubChem CID 118558040) has the molecular formula C27H28BrNO2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide
PubChem CID118558040
Molecular FormulaC27H28BrNO2
Molecular Weight478.43 g/mol
Exact Mass477.13
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide
SMILESCC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)c(C)cc2C1=O.[Br-]
InChIInChI=1S/C27H28NO2.BrH/c1-17-7-5-6-8-22(17)15-28-10-9-21(26(16-28)20(4)29)13-24-14-23-11-18(2)19(3)12-25(23)27(24)30;/h5-12,16,24H,13-15H2,1-4H3;1H/q+1;/p-1
InChIKeyCFONVLSLTVFJDH-UHFFFAOYSA-M
XLogP1.75
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.75
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-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide (CID 118558040) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide.
What is the SMILES notation for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide is CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)c(C)cc2C1=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide?
The InChIKey is CFONVLSLTVFJDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28NO2.BrH/c1-17-7-5-6-8-22(17)15-28-10-9-21(26(16-28)20(4)29)13-24-14-23-11-18(2)19(3)12-25(23)27(24)30;/h5-12,16,24H,13-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide has a molecular weight of 478.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethyl-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 118558040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).