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

C24H24BrNO4 — CID 10116090

IUPAC2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccc(O)cc3)cc1)C2.[Br-]
InChIInChI=1S/C24H23NO4.BrH/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-25(10-8-16)15-17-3-5-20(26)6-4-17;/h3-10,13-14,19H,11-12,15H2,1-2H3;1H
InChIKeyHNMYHBQYNDGHHW-UHFFFAOYSA-N
MW470.36 g/mol
LogP0.35
Rot. Bonds6

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

2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide (PubChem CID 10116090) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
PubChem CID10116090
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Name2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccc(O)cc3)cc1)C2.[Br-]
InChIInChI=1S/C24H23NO4.BrH/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-25(10-8-16)15-17-3-5-20(26)6-4-17;/h3-10,13-14,19H,11-12,15H2,1-2H3;1H
InChIKeyHNMYHBQYNDGHHW-UHFFFAOYSA-N
XLogP0.35
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide (CID 10116090) is 2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide.
What is the SMILES notation for 2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide is COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccc(O)cc3)cc1)C2.[Br-].
What is the InChIKey of 2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The InChIKey is HNMYHBQYNDGHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4.BrH/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-25(10-8-16)15-17-3-5-20(26)6-4-17;/h3-10,13-14,19H,11-12,15H2,1-2H3;1H.
What are the key properties of 2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide has a molecular weight of 470.36 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 10116090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).