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

C26H26BrNO2 — CID 131735886

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide
SMILESCC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)ccc2C1=O.[Br-]
InChIInChI=1S/C26H26NO2.BrH/c1-17-8-9-24-22(12-17)14-23(26(24)29)13-20-10-11-27(16-25(20)19(3)28)15-21-7-5-4-6-18(21)2;/h4-12,16,23H,13-15H2,1-3H3;1H/q+1;/p-1
InChIKeyBVPKDGIKEZTIBZ-UHFFFAOYSA-M
MW464.40 g/mol
LogP1.44
Rot. Bonds5

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

2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide (PubChem CID 131735886) has the molecular formula C26H26BrNO2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide
PubChem CID131735886
Molecular FormulaC26H26BrNO2
Molecular Weight464.40 g/mol
Exact Mass463.11
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide
SMILESCC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)ccc2C1=O.[Br-]
InChIInChI=1S/C26H26NO2.BrH/c1-17-8-9-24-22(12-17)14-23(26(24)29)13-20-10-11-27(16-25(20)19(3)28)15-21-7-5-4-6-18(21)2;/h4-12,16,23H,13-15H2,1-3H3;1H/q+1;/p-1
InChIKeyBVPKDGIKEZTIBZ-UHFFFAOYSA-M
XLogP1.44
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 51.44
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-methyl-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide (CID 131735886) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-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-methyl-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide is CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)ccc2C1=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide?
The InChIKey is BVPKDGIKEZTIBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26NO2.BrH/c1-17-8-9-24-22(12-17)14-23(26(24)29)13-20-10-11-27(16-25(20)19(3)28)15-21-7-5-4-6-18(21)2;/h4-12,16,23H,13-15H2,1-3H3;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-methyl-2,3-dihydroinden-1-one bromide?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methyl-2,3-dihydroinden-1-one bromide has a molecular weight of 464.40 g/mol, XLogP of 1.44, 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-methyl-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 131735886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).