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

C26H26BrNO3 — CID 118557990

IUPAC2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1ccc2c(c1)CC(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C26H26NO3.BrH/c1-17-6-4-5-7-20(17)15-27-11-10-19(25(16-27)18(2)28)12-22-13-21-14-23(30-3)8-9-24(21)26(22)29;/h4-11,14,16,22H,12-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyJNQWZIGZXZZYKQ-UHFFFAOYSA-M
MW480.40 g/mol
LogP1.14
Rot. Bonds6

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

2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide (PubChem CID 118557990) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide
PubChem CID118557990
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Name2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1ccc2c(c1)CC(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2=O.[Br-]
InChIInChI=1S/C26H26NO3.BrH/c1-17-6-4-5-7-20(17)15-27-11-10-19(25(16-27)18(2)28)12-22-13-21-14-23(30-3)8-9-24(21)26(22)29;/h4-11,14,16,22H,12-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyJNQWZIGZXZZYKQ-UHFFFAOYSA-M
XLogP1.14
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 51.14
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-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide (CID 118557990) is 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-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-methoxy-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide is COc1ccc2c(c1)CC(Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2=O.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide?
The InChIKey is JNQWZIGZXZZYKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26NO3.BrH/c1-17-6-4-5-7-20(17)15-27-11-10-19(25(16-27)18(2)28)12-22-13-21-14-23(30-3)8-9-24(21)26(22)29;/h4-11,14,16,22H,12-13,15H2,1-3H3;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-methoxy-2,3-dihydroinden-1-one bromide?
2-[[3-acetyl-1-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide has a molecular weight of 480.40 g/mol, XLogP of 1.14, 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-[(2-methylphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5-methoxy-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 118557990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).