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

C26H25BrClNO4 — CID 118558025

IUPAC2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2.[Br-]
InChIInChI=1S/C26H25ClNO4.BrH/c1-16(29)23-15-28(14-17-5-4-6-21(27)9-17)8-7-18(23)10-20-11-19-12-24(31-2)25(32-3)13-22(19)26(20)30;/h4-9,12-13,15,20H,10-11,14H2,1-3H3;1H/q+1;/p-1
InChIKeyIPIKMZLSILMHJW-UHFFFAOYSA-M
MW530.85 g/mol
LogP1.50
Rot. Bonds7

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

2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide (PubChem CID 118558025) has the molecular formula C26H25BrClNO4 and a molecular weight of 530.85 g/mol. Its IUPAC name is 2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide.

Molecular Properties

Compound Name2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
PubChem CID118558025
Molecular FormulaC26H25BrClNO4
Molecular Weight530.85 g/mol
Exact Mass529.07
IUPAC Name2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
SMILESCOc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2.[Br-]
InChIInChI=1S/C26H25ClNO4.BrH/c1-16(29)23-15-28(14-17-5-4-6-21(27)9-17)8-7-18(23)10-20-11-19-12-24(31-2)25(32-3)13-22(19)26(20)30;/h4-9,12-13,15,20H,10-11,14H2,1-3H3;1H/q+1;/p-1
InChIKeyIPIKMZLSILMHJW-UHFFFAOYSA-M
XLogP1.50
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.85
LogP ≤ 51.50
H-Bond Donors ≤ 50
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-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The IUPAC name of 2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide (CID 118558025) is 2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide.
What is the SMILES notation for 2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The canonical SMILES for 2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide is COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2.[Br-].
What is the InChIKey of 2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
The InChIKey is IPIKMZLSILMHJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25ClNO4.BrH/c1-16(29)23-15-28(14-17-5-4-6-21(27)9-17)8-7-18(23)10-20-11-19-12-24(31-2)25(32-3)13-22(19)26(20)30;/h4-9,12-13,15,20H,10-11,14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide?
2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide has a molecular weight of 530.85 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide is sourced from PubChem (CID 118558025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).