2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide

C24H24BrNO3 — CID 10204472

IUPAC2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1)C2.[Br-]
InChIInChI=1S/C24H24NO3.BrH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-11,14-15,20H,12-13,16H2,1-2H3;1H/q+1;/p-1
InChIKeySJDPCJIYDYUWEN-UHFFFAOYSA-M
MW454.36 g/mol
LogP0.64
Rot. Bonds6

About 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide

2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide (PubChem CID 10204472) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
PubChem CID10204472
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Name2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1)C2.[Br-]
InChIInChI=1S/C24H24NO3.BrH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-11,14-15,20H,12-13,16H2,1-2H3;1H/q+1;/p-1
InChIKeySJDPCJIYDYUWEN-UHFFFAOYSA-M
XLogP0.64
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 50.64
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-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide (CID 10204472) is 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide.
What is the SMILES notation for 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide is COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1)C2.[Br-].
What is the InChIKey of 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The InChIKey is SJDPCJIYDYUWEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24NO3.BrH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-11,14-15,20H,12-13,16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide has a molecular weight of 454.36 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 10204472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).