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

C25H23BrClNO2 — CID 118557800

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide
SMILESCC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(Cl)ccc2C1=O.[Br-]
InChIInChI=1S/C25H23ClNO2.BrH/c1-16-5-3-4-6-19(16)14-27-10-9-18(24(15-27)17(2)28)11-21-12-20-13-22(26)7-8-23(20)25(21)29;/h3-10,13,15,21H,11-12,14H2,1-2H3;1H/q+1;/p-1
InChIKeyIVQARBNRYZOHDC-UHFFFAOYSA-M
MW484.82 g/mol
LogP1.79
Rot. Bonds5

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

2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide (PubChem CID 118557800) has the molecular formula C25H23BrClNO2 and a molecular weight of 484.82 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide
PubChem CID118557800
Molecular FormulaC25H23BrClNO2
Molecular Weight484.82 g/mol
Exact Mass483.06
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide
SMILESCC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(Cl)ccc2C1=O.[Br-]
InChIInChI=1S/C25H23ClNO2.BrH/c1-16-5-3-4-6-19(16)14-27-10-9-18(24(15-27)17(2)28)11-21-12-20-13-22(26)7-8-23(20)25(21)29;/h3-10,13,15,21H,11-12,14H2,1-2H3;1H/q+1;/p-1
InChIKeyIVQARBNRYZOHDC-UHFFFAOYSA-M
XLogP1.79
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.82
LogP ≤ 51.79
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-chloro-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide (CID 118557800) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-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-chloro-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide is CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(Cl)ccc2C1=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide?
The InChIKey is IVQARBNRYZOHDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23ClNO2.BrH/c1-16-5-3-4-6-19(16)14-27-10-9-18(24(15-27)17(2)28)11-21-12-20-13-22(26)7-8-23(20)25(21)29;/h3-10,13,15,21H,11-12,14H2,1-2H3;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-chloro-2,3-dihydroinden-1-one bromide?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-chloro-2,3-dihydroinden-1-one bromide has a molecular weight of 484.82 g/mol, XLogP of 1.79, 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-chloro-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 118557800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).